From 60c86ec576d4167a15bb860182d1bbcbc26e4b31 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Fri, 9 May 2014 21:59:19 +0200 Subject: [PATCH 01/76] First working version of GUI --- GUI/__init__.py | 1 + GUI/gui.py | 124 +++++++++++++++++++++++ GUI/results.json | 84 ++++++++++++++++ results.json | 252 +++++++++++++++++++++++++++++++++++++++++++++++ 4 files changed, 461 insertions(+) create mode 100644 GUI/__init__.py create mode 100644 GUI/gui.py create mode 100644 GUI/results.json create mode 100644 results.json diff --git a/GUI/__init__.py b/GUI/__init__.py new file mode 100644 index 0000000..8b13789 --- /dev/null +++ b/GUI/__init__.py @@ -0,0 +1 @@ + diff --git a/GUI/gui.py b/GUI/gui.py new file mode 100644 index 0000000..f616fb2 --- /dev/null +++ b/GUI/gui.py @@ -0,0 +1,124 @@ +from Tkinter import * +import tkMessageBox +from fourmi import search +from sourceloader import SourceLoader + + +class GUI(): + def __init__(self): + self.finish_with_search = False + self.values = {} + self.window, self.variables = self.generate_window(self.load_common_parameters(), self.load_output_types()) + + def load_common_parameters(self): + return ["Boiling Point", "Density", "Molecular Formula", "More0", "More1", "More2", "More3", "More4"] + + def load_output_types(self): + return ["json", "csv", "xlsx"] + + def generate_window(self, common_parameters, output_types): + window = Tk() + window.wm_title("Fourmi Crawler") + + variables = {} + + variable_substance = StringVar(window) + frame_substance = Frame(window) + label_substance = Label(frame_substance, text="Substance: ") + input_substance = Entry(frame_substance, font=("Helvetica",12), width=25, textvariable=variable_substance) + variables.update({"substance":variable_substance}) + frame_substance.pack(side=TOP) + label_substance.pack() + input_substance.pack() + + frame_all_parameters = Frame(window) + + frame_new_parameters = Frame(frame_all_parameters) + label_new_parameters = Label(frame_new_parameters, text="Parameters: ") + input_new_parameters = Text(frame_new_parameters, font=("Helvetica",8), width=25, height=7, padx=5, pady=5) + variables.update({"new_parameters":input_new_parameters}) + frame_new_parameters.pack(side=LEFT) + label_new_parameters.pack() + input_new_parameters.pack() + + frame_common_parameters = Frame(frame_all_parameters) + label_common_parameters = Label(frame_common_parameters, text="Common Parameters: ") + input_common_parameters = Listbox(frame_common_parameters, selectmode=MULTIPLE, height=7) + scrollbar_common_parameters = Scrollbar(frame_common_parameters) + input_common_parameters.config(yscrollcommand=scrollbar_common_parameters.set) + scrollbar_common_parameters.config(command=input_common_parameters.yview) + if common_parameters and len(common_parameters) > 0: + input_common_parameters.insert(END,*common_parameters) + variables.update({"common_parameters":input_common_parameters}) + frame_common_parameters.pack(side=RIGHT) + label_common_parameters.pack(side=TOP) + input_common_parameters.pack(side=LEFT) + scrollbar_common_parameters.pack(side=RIGHT, fill=Y) + + frame_all_parameters.pack() + + output_type = StringVar() + output_type.set(output_types[0] if output_types and len(output_types) != 0 else "json") + variables.update({"output_type":output_type}) + frame_output_type = Frame(window) + label_output_type = Label(frame_output_type, text="Output: ") + if output_types and len(output_types) > 0: + input_output_type = OptionMenu(frame_output_type, output_type, *output_types) + else: + input_output_type = Label(frame_output_type, text="No output types in config file\nSelecting json") + frame_output_type.pack() + label_output_type.pack() + input_output_type.pack() + + frame_last = Frame(window) + search_button = Button(frame_last, text="Start search", command=self.prepare_search) + cancel_button = Button(frame_last, text="Cancel", command=window.destroy) + frame_last.pack(side=BOTTOM) + search_button.pack(side=LEFT) + cancel_button.pack(side=RIGHT) + + return window, variables + + def prepare_search(self): + self.finish_with_search = True + + variables = self.variables + values = {} + + for name, var in variables.iteritems(): + if var.__class__ is StringVar: + values.update({name: var.get()}) + elif var.__class__ is Text: + values.update({name: str(var.get("1.0", END)).strip()}) + elif var.__class__ is Listbox: + values.update({name: ", ".join([var.get(int(i)) for i in var.curselection()])}) + else: + print "No known class" + + self.values = values + self.window.destroy() + + def execute_search(self): + print self.values + arguments = {'--exclude': None, + '--format': self.values.get('output_type'), + '--help': False, + '--include': None, + '--log': None, + '--output': 'result.*format*', + '--verbose': False, + '--version': False, + '': self.values.get('substance'), + 'list': False, + 'search': True} + source_loader = SourceLoader() + search(arguments, source_loader) + + def run(self): + self.window.mainloop() + if self.finish_with_search: + self.execute_search() + else: + tkMessageBox.showinfo("Notice", "No search was executed!") + +GUI().run() \ No newline at end of file diff --git a/GUI/results.json b/GUI/results.json new file mode 100644 index 0000000..500203c --- /dev/null +++ b/GUI/results.json @@ -0,0 +1,84 @@ +[{"attribute": "CAS number", "reliability": "", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"}, +{"attribute": "PubChem", "reliability": "", "conditions": "", "value": "297", "source": "Wikipedia"}, +{"attribute": "ChemSpider", "reliability": "", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"}, +{"attribute": "EC number", "reliability": "", "conditions": "", "value": "200-812-7", "source": "Wikipedia"}, +{"attribute": "UN number", "reliability": "", "conditions": "", "value": "1971", "source": "Wikipedia"}, +{"attribute": "KEGG", "reliability": "", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"}, +{"attribute": "MeSH", "reliability": "", "conditions": "", "value": "Methane", "source": "Wikipedia"}, +{"attribute": "ChEBI", "reliability": "", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"}, +{"attribute": "ChEMBL", "reliability": "", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"}, +{"attribute": "RTECS number", "reliability": "", "conditions": "", "value": "PA1490000", "source": "Wikipedia"}, +{"attribute": "Beilstein Reference", "reliability": "", "conditions": "", "value": "1718732", "source": "Wikipedia"}, +{"attribute": "Gmelin Reference", "reliability": "", "conditions": "", "value": "59", "source": "Wikipedia"}, +{"attribute": "3DMet", "reliability": "", "conditions": "", "value": "B01450", "source": "Wikipedia"}, +{"attribute": "Jmol-3D images", "reliability": "", "conditions": "", "value": "Image 1", "source": "Wikipedia"}, +{"attribute": "Molecular formula", "reliability": "", "conditions": "", "value": "CH4", "source": "Wikipedia"}, +{"attribute": "Molar mass", "reliability": "", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"}, +{"attribute": "Appearance", "reliability": "", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"}, +{"attribute": "Odor", "reliability": "", "conditions": "", "value": "Odorless", "source": "Wikipedia"}, +{"attribute": "Density", "reliability": "", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"}, +{"attribute": "Melting point", "reliability": "", "conditions": "", "value": "90.7 K", "source": "Wikipedia"}, +{"attribute": "Boiling point", "reliability": "", "conditions": "", "value": "111.66 K", "source": "Wikipedia"}, +{"attribute": "Solubility in water", "reliability": "", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"}, +{"attribute": "Solubility", "reliability": "", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"}, +{"attribute": "log P", "reliability": "", "conditions": "", "value": "1.09", "source": "Wikipedia"}, +{"attribute": "kH", "reliability": "", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"}, +{"attribute": "Molecular shape", "reliability": "", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"}, +{"attribute": "Dipole moment", "reliability": "", "conditions": "", "value": "0 D", "source": "Wikipedia"}, +{"attribute": "Specific heat capacity C", "reliability": "", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"}, +{"attribute": "Std molar entropy So298", "reliability": "", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"}, +{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"}, +{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"}, +{"attribute": "MSDS", "reliability": "", "conditions": "", "value": "External MSDS", "source": "Wikipedia"}, +{"attribute": "GHS signal word", "reliability": "", "conditions": "", "value": "DANGER", "source": "Wikipedia"}, +{"attribute": "GHS hazard statements", "reliability": "", "conditions": "", "value": "H220", "source": "Wikipedia"}, +{"attribute": "GHS precautionary statements", "reliability": "", "conditions": "", "value": "P210", "source": "Wikipedia"}, +{"attribute": "EU Index", "reliability": "", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"}, +{"attribute": "EU classification", "reliability": "", "conditions": "", "value": "F+", "source": "Wikipedia"}, +{"attribute": "R-phrases", "reliability": "", "conditions": "", "value": "R12", "source": "Wikipedia"}, +{"attribute": "S-phrases", "reliability": "", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"}, +{"attribute": "NFPA 704", "reliability": "", "conditions": "", "value": "4 1 0", "source": "Wikipedia"}, +{"attribute": "Flash point", "reliability": "", "conditions": "", "value": "85.1 K", "source": "Wikipedia"}, +{"attribute": "Explosive limits", "reliability": "", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"}, +{"attribute": "Related alkanes", "reliability": "", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"}, +{"attribute": "Structure and properties", "reliability": "", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"}, +{"attribute": "Thermodynamic data", "reliability": "", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"}, +{"attribute": "Spectral data", "reliability": "", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"}, +{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Index of Refraction", "reliability": "Unknown", "conditions": "", "value": "", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Molar Refractivity", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Molar Volume", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Polarizability", "reliability": "Unknown", "conditions": "", "value": "10-24cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Surface Tension", "reliability": "Unknown", "conditions": "", "value": "dyne/cm", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "g/cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Flash Point", "reliability": "Unknown", "conditions": "", "value": "-228.3\u00b111.7 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Boiling Point", "reliability": "Unknown", "conditions": "760 mmHg", "value": "-164.0\u00b17.0 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "205285.6\u00b10.1 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "245-251 \u00b0C", "source": "Alfa Aesar"}, +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "102-105 \u00b0C", "source": "Alfa Aesar"}, +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "253-256 \u00b0C", "source": "Alfa Aesar"}, +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, +{"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, +{"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"}] \ No newline at end of file diff --git a/results.json b/results.json new file mode 100644 index 0000000..c704f87 --- /dev/null +++ b/results.json @@ -0,0 +1,252 @@ +{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CAS number", "reliability": "", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} +{"attribute": "PubChem", "reliability": "", "conditions": "", "value": "297", "source": "Wikipedia"} +{"attribute": "ChemSpider", "reliability": "", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} +{"attribute": "EC number", "reliability": "", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} +{"attribute": "UN number", "reliability": "", "conditions": "", "value": "1971", "source": "Wikipedia"} +{"attribute": "KEGG", "reliability": "", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} +{"attribute": "MeSH", "reliability": "", "conditions": "", "value": "Methane", "source": "Wikipedia"} +{"attribute": "ChEBI", "reliability": "", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"} +{"attribute": "ChEMBL", "reliability": "", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"} +{"attribute": "RTECS number", "reliability": "", "conditions": "", "value": "PA1490000", "source": "Wikipedia"} +{"attribute": "Beilstein Reference", "reliability": "", "conditions": "", "value": "1718732", "source": "Wikipedia"} +{"attribute": "Gmelin Reference", "reliability": "", "conditions": "", "value": "59", "source": "Wikipedia"} +{"attribute": "3DMet", "reliability": "", "conditions": "", "value": "B01450", "source": "Wikipedia"} +{"attribute": "Jmol-3D images", "reliability": "", "conditions": "", "value": "Image 1", "source": "Wikipedia"} +{"attribute": "Molecular formula", "reliability": "", "conditions": "", "value": "CH4", "source": "Wikipedia"} +{"attribute": "Molar mass", "reliability": "", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} +{"attribute": "Appearance", "reliability": "", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} +{"attribute": "Odor", "reliability": "", "conditions": "", "value": "Odorless", "source": "Wikipedia"} +{"attribute": "Density", "reliability": "", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"} +{"attribute": "Melting point", "reliability": "", "conditions": "", "value": "90.7 K", "source": "Wikipedia"} +{"attribute": "Boiling point", "reliability": "", "conditions": "", "value": "111.66 K", "source": "Wikipedia"} +{"attribute": "Solubility in water", "reliability": "", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"} +{"attribute": "Solubility", "reliability": "", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"} +{"attribute": "log P", "reliability": "", "conditions": "", "value": "1.09", "source": "Wikipedia"} +{"attribute": "kH", "reliability": "", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"} +{"attribute": "Molecular shape", "reliability": "", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"} +{"attribute": "Dipole moment", "reliability": "", "conditions": "", "value": "0 D", "source": "Wikipedia"} +{"attribute": "Specific heat capacity C", "reliability": "", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std molar entropy So298", "reliability": "", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "MSDS", "reliability": "", "conditions": "", "value": "External MSDS", "source": "Wikipedia"} +{"attribute": "GHS signal word", "reliability": "", "conditions": "", "value": "DANGER", "source": "Wikipedia"} +{"attribute": "GHS hazard statements", "reliability": "", "conditions": "", "value": "H220", "source": "Wikipedia"} +{"attribute": "GHS precautionary statements", "reliability": "", "conditions": "", "value": "P210", "source": "Wikipedia"} +{"attribute": "EU Index", "reliability": "", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"} +{"attribute": "EU classification", "reliability": "", "conditions": "", "value": "F+", "source": "Wikipedia"} +{"attribute": "R-phrases", "reliability": "", "conditions": "", "value": "R12", "source": "Wikipedia"} +{"attribute": "S-phrases", "reliability": "", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"} +{"attribute": "NFPA 704", "reliability": "", "conditions": "", "value": "4 1 0", "source": "Wikipedia"} +{"attribute": "Flash point", "reliability": "", "conditions": "", "value": "85.1 K", "source": "Wikipedia"} +{"attribute": "Explosive limits", "reliability": "", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"} +{"attribute": "Related alkanes", "reliability": "", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"} +{"attribute": "Structure and properties", "reliability": "", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"} +{"attribute": "Thermodynamic data", "reliability": "", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"} +{"attribute": "Spectral data", "reliability": "", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} +{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Index of Refraction", "reliability": "Unknown", "conditions": "", "value": "", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Molar Refractivity", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Molar Volume", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polarizability", "reliability": "Unknown", "conditions": "", "value": "10-24cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Surface Tension", "reliability": "Unknown", "conditions": "", "value": "dyne/cm", "source": 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"value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Index of Refraction", "reliability": "Unknown", "conditions": "", "value": "", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Molar Refractivity", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Molar Volume", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polarizability", "reliability": "Unknown", "conditions": "", "value": "10-24cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Surface Tension", "reliability": "Unknown", "conditions": "", "value": "dyne/cm", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "g/cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Flash Point", "reliability": "Unknown", "conditions": "", "value": "-228.3\u00b111.7 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Boiling Point", "reliability": "Unknown", "conditions": "760 mmHg", "value": "-164.0\u00b17.0 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "205285.6\u00b10.1 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "245-251 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "102-105 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "253-256 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"} From f365e4f09d80737ae575d173081b39f18249a953 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Fri, 30 May 2014 17:13:25 +0200 Subject: [PATCH 02/76] Added configuration options to GUI --- GUI/config.cfg | 0 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 GUI/config.cfg diff --git a/GUI/config.cfg b/GUI/config.cfg new file mode 100644 index 0000000..e69de29 From 6878fadf9784e24258e460a2138d0d5918d91eab Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Fri, 30 May 2014 17:14:34 +0200 Subject: [PATCH 03/76] Implemented configuration options --- GUI/config.cfg | 13 ++ GUI/gui.py | 83 +++++++-- GUI/results.json | 441 ++++++++++++++++++++++++++++++++++++++++++++++- 3 files changed, 519 insertions(+), 18 deletions(-) diff --git a/GUI/config.cfg b/GUI/config.cfg index e69de29..75cfd85 100644 --- a/GUI/config.cfg +++ b/GUI/config.cfg @@ -0,0 +1,13 @@ +[GUIoptions] +# Personalize options in your User Interface + +# Commonly used parameters are listed in the GUI for easy selection +CommonParameters = One, Two, Three + +# Parameters that are always used in the search +AlwaysParameters = Zero, Name + +# What filetype the output will be saved in +# If just one, will be used without the possibility of selecting another +OutputTypes = jsonlines +#, json, csv, xml diff --git a/GUI/gui.py b/GUI/gui.py index f616fb2..bd5db7f 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -3,18 +3,37 @@ import tkMessageBox from fourmi import search from sourceloader import SourceLoader +class configImporter(): + def __init__(self, filename): + import ConfigParser + self.filename = filename + self.parser = ConfigParser.ConfigParser() + self.parser.read(self.filename) + + def load_common_parameters(self): + return self.parser.get('GUIoptions', 'CommonParameters') + + def load_output_types(self): + return self.parser.get('GUIoptions', 'OutputTypes') + + def load_always_parameters(self): + return self.parser.get('GUIoptions', 'AlwaysParameters') class GUI(): def __init__(self): + self.configurator = configImporter('config.cfg') self.finish_with_search = False self.values = {} self.window, self.variables = self.generate_window(self.load_common_parameters(), self.load_output_types()) def load_common_parameters(self): - return ["Boiling Point", "Density", "Molecular Formula", "More0", "More1", "More2", "More3", "More4"] + return [x.strip() for x in self.configurator.load_common_parameters().split(',')] def load_output_types(self): - return ["json", "csv", "xlsx"] + return [x.strip() for x in self.configurator.load_output_types().split(',')] + + def load_always_parameters(self): + return ','.join([x.strip() for x in self.configurator.load_always_parameters().split(',')]) def generate_window(self, common_parameters, output_types): window = Tk() @@ -32,8 +51,9 @@ class GUI(): input_substance.pack() frame_all_parameters = Frame(window) + frame_selecting_parameters = Frame(frame_all_parameters) - frame_new_parameters = Frame(frame_all_parameters) + frame_new_parameters = Frame(frame_selecting_parameters) label_new_parameters = Label(frame_new_parameters, text="Parameters: ") input_new_parameters = Text(frame_new_parameters, font=("Helvetica",8), width=25, height=7, padx=5, pady=5) variables.update({"new_parameters":input_new_parameters}) @@ -41,7 +61,7 @@ class GUI(): label_new_parameters.pack() input_new_parameters.pack() - frame_common_parameters = Frame(frame_all_parameters) + frame_common_parameters = Frame(frame_selecting_parameters) label_common_parameters = Label(frame_common_parameters, text="Common Parameters: ") input_common_parameters = Listbox(frame_common_parameters, selectmode=MULTIPLE, height=7) scrollbar_common_parameters = Scrollbar(frame_common_parameters) @@ -55,20 +75,35 @@ class GUI(): input_common_parameters.pack(side=LEFT) scrollbar_common_parameters.pack(side=RIGHT, fill=Y) + frame_selecting_parameters.pack() + + frame_checkbox_parameters = Frame(frame_all_parameters) + variable_all_parameters = BooleanVar() + variable_all_parameters.set(False) + input_all_parameters = Checkbutton(frame_checkbox_parameters, text="Search ALL parameters", variable=variable_all_parameters) + variables.update({"all_parameters":variable_all_parameters}) + frame_checkbox_parameters.pack(side=BOTTOM) + input_all_parameters.pack() + frame_all_parameters.pack() - output_type = StringVar() - output_type.set(output_types[0] if output_types and len(output_types) != 0 else "json") - variables.update({"output_type":output_type}) - frame_output_type = Frame(window) - label_output_type = Label(frame_output_type, text="Output: ") - if output_types and len(output_types) > 0: - input_output_type = OptionMenu(frame_output_type, output_type, *output_types) + if output_types and len(output_types) == 1: + output_type = StringVar() + output_type.set(output_types[0]) + variables.update({"output_type":output_type}) else: - input_output_type = Label(frame_output_type, text="No output types in config file\nSelecting json") - frame_output_type.pack() - label_output_type.pack() - input_output_type.pack() + output_type = StringVar() + output_type.set(output_types[0] if output_types and len(output_types) != 0 else "json") + variables.update({"output_type":output_type}) + frame_output_type = Frame(window) + label_output_type = Label(frame_output_type, text="Output: ") + if output_types and len(output_types) > 0: + input_output_type = OptionMenu(frame_output_type, output_type, *output_types) + else: + input_output_type = Label(frame_output_type, text="No output types in config file\nSelecting json") + frame_output_type.pack() + label_output_type.pack() + input_output_type.pack() frame_last = Frame(window) search_button = Button(frame_last, text="Start search", command=self.prepare_search) @@ -85,22 +120,36 @@ class GUI(): variables = self.variables values = {} + + values.update({"Always Parameters":self.load_always_parameters()}) for name, var in variables.iteritems(): if var.__class__ is StringVar: values.update({name: var.get()}) + elif var.__class__ is BooleanVar: + values.update({name: var.get()}) elif var.__class__ is Text: values.update({name: str(var.get("1.0", END)).strip()}) elif var.__class__ is Listbox: values.update({name: ", ".join([var.get(int(i)) for i in var.curselection()])}) else: - print "No known class" + print "No known class, {}, {}".format(name, var) self.values = values self.window.destroy() def execute_search(self): print self.values - arguments = {'--exclude': None, + + if self.values.get('all_parameters'): + attributes = "" + else: + parameters = ['Parameters', 'Common Parameters', 'Always Parameters'] + attributes = ','.join([str(self.values.get(parameter)) for parameter in parameters]) + + print attributes + + arguments = {'--attributes': attributes, + '--exclude': None, '--format': self.values.get('output_type'), '--help': False, '--include': None, diff --git a/GUI/results.json b/GUI/results.json index 500203c..f20e07d 100644 --- a/GUI/results.json +++ b/GUI/results.json @@ -81,4 +81,443 @@ {"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, {"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, {"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, -{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"}] \ No newline at end of file +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"}]{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/CH4/h1H4", "source": "NIST"} +{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "74-82-8", "source": "NIST"} +{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "NIST"} +{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "NIST"} +{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "85.7 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.6 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "91.2 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.5 K", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09860 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09852 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.100 l/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "8.519 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "111.7 K", "value": "8.17 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "85.58 J/mol*K", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "90.99 - 189.99 K", "value": "A=3.9895, B=443.028, C=-0.49", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "96.89 - 110.19 K", "value": "A=2.00253, B=125.819, C=-48.823", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "93.04 - 107.84 K", "value": "A=3.80235, B=403.106, C=-5.479", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "110.00 - 190.5 K", "value": "A=4.22061, B=516.689, C=11.223", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "53. - 91. K", "value": "9.7 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "79. - 89. K", "value": "10.0 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "54. - 90. K", "value": "9.2 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "67. - 88. K", "value": "9.62 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of fusion", "reliability": "Unknown", "conditions": "90.7 K", "value": "0.94 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "0.09355 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "0.9392 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "4.557 J/mol*K", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "10.36 J/mol*K", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 \u00b1 0.003 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.010 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.002 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.19 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.109 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.998 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.058 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.13 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.3 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 +- 0.05 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.97 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.04 mol/l", "source": "NIST"} +{"attribute": "CAS number", "reliability": "Unknown", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} +{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "297", "source": "Wikipedia"} +{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} +{"attribute": "EC number", "reliability": "Unknown", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} +{"attribute": "UN number", "reliability": "Unknown", "conditions": "", "value": "1971", "source": "Wikipedia"} +{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} +{"attribute": "MeSH", "reliability": "Unknown", "conditions": "", "value": "Methane", "source": "Wikipedia"} +{"attribute": "ChEBI", "reliability": "Unknown", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"} +{"attribute": "ChEMBL", "reliability": "Unknown", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"} +{"attribute": "RTECS number", "reliability": "Unknown", "conditions": "", "value": "PA1490000", "source": "Wikipedia"} +{"attribute": "Beilstein Reference", "reliability": "Unknown", "conditions": "", "value": "1718732", "source": "Wikipedia"} +{"attribute": "Gmelin Reference", "reliability": "Unknown", "conditions": "", "value": "59", "source": "Wikipedia"} +{"attribute": "3DMet", "reliability": "Unknown", "conditions": "", "value": "B01450", "source": "Wikipedia"} +{"attribute": "Jmol-3D images", "reliability": "Unknown", "conditions": "", "value": "Image 1", "source": "Wikipedia"} +{"attribute": "Molecular formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "Wikipedia"} +{"attribute": "Molar mass", "reliability": "Unknown", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} +{"attribute": "Appearance", "reliability": "Unknown", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} +{"attribute": "Odor", "reliability": "Unknown", "conditions": "", "value": "Odorless", "source": "Wikipedia"} +{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"} +{"attribute": "Melting point", "reliability": "Unknown", "conditions": "", "value": "90.7 K", "source": "Wikipedia"} +{"attribute": "Boiling point", "reliability": "Unknown", "conditions": "", "value": "111.66 K", "source": "Wikipedia"} +{"attribute": "Solubility in water", "reliability": "Unknown", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"} +{"attribute": "Solubility", "reliability": "Unknown", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"} +{"attribute": "log P", "reliability": "Unknown", "conditions": "", "value": "1.09", "source": "Wikipedia"} +{"attribute": "kH", "reliability": "Unknown", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"} +{"attribute": "Molecular shape", "reliability": "Unknown", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"} +{"attribute": "Dipole moment", "reliability": "Unknown", "conditions": "", "value": "0 D", "source": "Wikipedia"} +{"attribute": "Specific heat capacity C", "reliability": "Unknown", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std molar entropy So298", "reliability": "Unknown", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "Unknown", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "Unknown", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "MSDS", "reliability": "Unknown", "conditions": "", "value": "External MSDS", "source": "Wikipedia"} +{"attribute": "GHS signal word", "reliability": "Unknown", "conditions": "", "value": "DANGER", "source": "Wikipedia"} +{"attribute": "GHS hazard statements", "reliability": "Unknown", "conditions": "", "value": "H220", "source": "Wikipedia"} +{"attribute": "GHS precautionary statements", "reliability": "Unknown", "conditions": "", "value": "P210", "source": "Wikipedia"} +{"attribute": "EU Index", "reliability": "Unknown", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"} +{"attribute": "EU classification", "reliability": "Unknown", "conditions": "", "value": "F+", "source": "Wikipedia"} +{"attribute": "R-phrases", "reliability": "Unknown", "conditions": "", "value": "R12", "source": "Wikipedia"} +{"attribute": "S-phrases", "reliability": "Unknown", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"} +{"attribute": "NFPA 704", "reliability": "Unknown", "conditions": "", "value": "4 1 0", "source": "Wikipedia"} +{"attribute": "Flash point", "reliability": "Unknown", "conditions": "", "value": "85.1 K", "source": "Wikipedia"} +{"attribute": "Explosive limits", "reliability": "Unknown", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"} +{"attribute": "Related alkanes", "reliability": "Unknown", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"} +{"attribute": "Structure and properties", "reliability": "Unknown", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"} +{"attribute": "Thermodynamic data", "reliability": "Unknown", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"} +{"attribute": "Spectral data", "reliability": "Unknown", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.99 \u00b1 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.10 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.992 +- 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.04 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9797 +- 0.001 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "43.992 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.40 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.02 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9883 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.957 +- 0.0045 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.26 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.1519 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.08 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.30 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.40 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.2042 +- 0.3039 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.4053 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "55.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "50.70 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "57.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "47.40 bar", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.564 \u00b1 0.015 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.01 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.58 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.78 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.0019 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.57 +- 0.1 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 +- 0.15 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.59 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.7 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.07 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.5 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.30 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "173.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "199.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "197.5 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.0003 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.002 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "88.65 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.64 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.06 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.35 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.63 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.1 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.65 +- 0.15 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.25 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "89.85 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.000 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.8 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "87.4 K", "source": "NIST"} +{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs 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Tab"} +{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "205285.6\u00b10.1 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "245-251 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "102-105 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "253-256 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.002 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.6 +- 0.2 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 +- 0.3 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.07 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "112. +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.5 +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "110.2 +- 1. 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"reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1171 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1163 +- 0.0013 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.093 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1226 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1066 bar", "source": "NIST"} +{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CAS number", "reliability": "Unknown", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} +{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "297", "source": "Wikipedia"} +{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} +{"attribute": "EC number", "reliability": "Unknown", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} +{"attribute": "UN number", "reliability": "Unknown", "conditions": "", "value": "1971", "source": "Wikipedia"} +{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} +{"attribute": "MeSH", "reliability": "Unknown", "conditions": "", "value": "Methane", "source": "Wikipedia"} 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"Unknown", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} +{"attribute": "Appearance", "reliability": "Unknown", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} +{"attribute": "Odor", "reliability": "Unknown", "conditions": "", "value": "Odorless", "source": "Wikipedia"} +{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"} +{"attribute": "Melting point", "reliability": "Unknown", "conditions": "", "value": "90.7 K", "source": "Wikipedia"} +{"attribute": "Boiling point", "reliability": "Unknown", "conditions": "", "value": "111.66 K", "source": "Wikipedia"} +{"attribute": "Solubility in water", "reliability": "Unknown", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"} +{"attribute": "Solubility", "reliability": "Unknown", "conditions": "", "value": "soluble in ethanol, diethyl 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"reliability": "Unknown", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} +{"attribute": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/CH4/h1H4", "source": "NIST"} +{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "74-82-8", "source": "NIST"} +{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "NIST"} +{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "NIST"} +{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "85.7 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.6 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "91.2 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.5 K", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09860 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09852 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.100 l/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "8.519 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "111.7 K", "value": "8.17 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "85.58 J/mol*K", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "90.99 - 189.99 K", "value": "A=3.9895, B=443.028, C=-0.49", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "96.89 - 110.19 K", "value": "A=2.00253, B=125.819, C=-48.823", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "93.04 - 107.84 K", "value": "A=3.80235, B=403.106, C=-5.479", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "110.00 - 190.5 K", "value": "A=4.22061, B=516.689, C=11.223", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "53. - 91. K", "value": "9.7 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "79. - 89. K", "value": "10.0 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "54. - 90. K", "value": "9.2 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "67. - 88. K", "value": "9.62 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of fusion", "reliability": "Unknown", "conditions": "90.7 K", "value": "0.94 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "0.09355 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "0.9392 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "4.557 J/mol*K", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "10.36 J/mol*K", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 \u00b1 0.003 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.010 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.002 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.19 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.109 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.998 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.058 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.13 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.3 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 +- 0.05 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.97 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.04 mol/l", "source": "NIST"} +{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 7.4", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 7.4", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 7.4", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "205285.6\u00b10.1 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "245-251 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "102-105 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "253-256 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.002 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.6 +- 0.2 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 +- 0.3 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.07 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "112. +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.5 +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "110.2 +- 1. K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "109.2 +- 1. K", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.99 \u00b1 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.10 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.992 +- 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.04 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9797 +- 0.001 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "43.992 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.40 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.02 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9883 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.957 +- 0.0045 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.26 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.1519 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.08 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.30 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.40 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.2042 +- 0.3039 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.4053 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "55.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "50.70 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "57.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "47.40 bar", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.0003 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.002 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "88.65 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.64 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.06 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.35 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.63 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.1 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.65 +- 0.15 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.25 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "89.85 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.000 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.8 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "87.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.564 \u00b1 0.015 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.01 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.58 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.78 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.0019 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.57 +- 0.1 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 +- 0.15 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.59 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.7 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.07 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.5 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.30 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "173.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "199.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "197.5 K", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00004 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0006 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0004 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 +- 0.005 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1171 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1163 +- 0.0013 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.093 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1226 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1066 bar", "source": "NIST"} From 34ca31fc09c0ef6d93a1a1424ad85d144812c83a Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Fri, 30 May 2014 22:26:56 +0200 Subject: [PATCH 04/76] Cleaned up code --- GUI/config.cfg | 2 +- GUI/gui.py | 122 ++++++++++++++------------ GUI/results.json | 220 +++++++++++++++++++++++++++++++++++++++++++++++ 3 files changed, 290 insertions(+), 54 deletions(-) diff --git a/GUI/config.cfg b/GUI/config.cfg index 75cfd85..3ce4882 100644 --- a/GUI/config.cfg +++ b/GUI/config.cfg @@ -1,4 +1,4 @@ -[GUIoptions] +[GUI_Options] # Personalize options in your User Interface # Commonly used parameters are listed in the GUI for easy selection diff --git a/GUI/gui.py b/GUI/gui.py index bd5db7f..96ca55c 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -1,41 +1,53 @@ from Tkinter import * import tkMessageBox + from fourmi import search from sourceloader import SourceLoader -class configImporter(): + +class ConfigImporter(): def __init__(self, filename): + """Read the filename into the parser.""" import ConfigParser self.filename = filename self.parser = ConfigParser.ConfigParser() self.parser.read(self.filename) - def load_common_parameters(self): - return self.parser.get('GUIoptions', 'CommonParameters') + def load_common_attributes(self): + """Loads common attributes from the initialized file.""" + return self.parser.get('GUI_Options', 'CommonParameters') def load_output_types(self): - return self.parser.get('GUIoptions', 'OutputTypes') + """Loads output types from the initialized file.""" + return self.parser.get('GUI_Options', 'OutputTypes') + + def load_always_attributes(self): + """Loads attributes that are always searched for from the initialized file.""" + return self.parser.get('GUI_Options', 'AlwaysParameters') - def load_always_parameters(self): - return self.parser.get('GUIoptions', 'AlwaysParameters') class GUI(): def __init__(self): - self.configurator = configImporter('config.cfg') + """Boots the window, configuration.""" + self.configurator = ConfigImporter('config.cfg') self.finish_with_search = False self.values = {} - self.window, self.variables = self.generate_window(self.load_common_parameters(), self.load_output_types()) + self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) - def load_common_parameters(self): - return [x.strip() for x in self.configurator.load_common_parameters().split(',')] + def load_common_attributes(self): + """Calls the configuration parser for common attributes.""" + return [x.strip() for x in self.configurator.load_common_attributes().split(',')] def load_output_types(self): + """Calls the configuration parser for output types.""" return [x.strip() for x in self.configurator.load_output_types().split(',')] - def load_always_parameters(self): - return ','.join([x.strip() for x in self.configurator.load_always_parameters().split(',')]) + def load_always_attributes(self): + """Calls the configuration parser for attributes that are always used.""" + return ','.join([x.strip() for x in self.configurator.load_always_attributes().split(',')]) - def generate_window(self, common_parameters, output_types): + def generate_window(self, common_attributes, output_types): + """Creates all widgets and variables in the window.""" window = Tk() window.wm_title("Fourmi Crawler") @@ -44,57 +56,59 @@ class GUI(): variable_substance = StringVar(window) frame_substance = Frame(window) label_substance = Label(frame_substance, text="Substance: ") - input_substance = Entry(frame_substance, font=("Helvetica",12), width=25, textvariable=variable_substance) - variables.update({"substance":variable_substance}) + input_substance = Entry(frame_substance, font=("Helvetica", 12), width=25, textvariable=variable_substance) + variables.update({"substance": variable_substance}) frame_substance.pack(side=TOP) label_substance.pack() input_substance.pack() + input_substance.focus() - frame_all_parameters = Frame(window) - frame_selecting_parameters = Frame(frame_all_parameters) + frame_all_attributes = Frame(window) + frame_selecting_attributes = Frame(frame_all_attributes) - frame_new_parameters = Frame(frame_selecting_parameters) - label_new_parameters = Label(frame_new_parameters, text="Parameters: ") - input_new_parameters = Text(frame_new_parameters, font=("Helvetica",8), width=25, height=7, padx=5, pady=5) - variables.update({"new_parameters":input_new_parameters}) - frame_new_parameters.pack(side=LEFT) - label_new_parameters.pack() - input_new_parameters.pack() + frame_new_attributes = Frame(frame_selecting_attributes) + label_new_attributes = Label(frame_new_attributes, text="Parameters: ") + input_new_attributes = Text(frame_new_attributes, font=("Helvetica", 8), width=25, height=7, padx=5, pady=5) + variables.update({"new_attributes": input_new_attributes}) + frame_new_attributes.pack(side=LEFT) + label_new_attributes.pack() + input_new_attributes.pack() - frame_common_parameters = Frame(frame_selecting_parameters) - label_common_parameters = Label(frame_common_parameters, text="Common Parameters: ") - input_common_parameters = Listbox(frame_common_parameters, selectmode=MULTIPLE, height=7) - scrollbar_common_parameters = Scrollbar(frame_common_parameters) - input_common_parameters.config(yscrollcommand=scrollbar_common_parameters.set) - scrollbar_common_parameters.config(command=input_common_parameters.yview) - if common_parameters and len(common_parameters) > 0: - input_common_parameters.insert(END,*common_parameters) - variables.update({"common_parameters":input_common_parameters}) - frame_common_parameters.pack(side=RIGHT) - label_common_parameters.pack(side=TOP) - input_common_parameters.pack(side=LEFT) - scrollbar_common_parameters.pack(side=RIGHT, fill=Y) + frame_common_attributes = Frame(frame_selecting_attributes) + label_common_attributes = Label(frame_common_attributes, text="Common Parameters: ") + input_common_attributes = Listbox(frame_common_attributes, selectmode=MULTIPLE, height=7) + scrollbar_common_attributes = Scrollbar(frame_common_attributes) + input_common_attributes.config(yscrollcommand=scrollbar_common_attributes.set) + scrollbar_common_attributes.config(command=input_common_attributes.yview) + if common_attributes and len(common_attributes) > 0: + input_common_attributes.insert(END, *common_attributes) + variables.update({"common_attributes": input_common_attributes}) + frame_common_attributes.pack(side=RIGHT) + label_common_attributes.pack(side=TOP) + input_common_attributes.pack(side=LEFT) + scrollbar_common_attributes.pack(side=RIGHT, fill=Y) - frame_selecting_parameters.pack() + frame_selecting_attributes.pack() - frame_checkbox_parameters = Frame(frame_all_parameters) - variable_all_parameters = BooleanVar() - variable_all_parameters.set(False) - input_all_parameters = Checkbutton(frame_checkbox_parameters, text="Search ALL parameters", variable=variable_all_parameters) - variables.update({"all_parameters":variable_all_parameters}) - frame_checkbox_parameters.pack(side=BOTTOM) - input_all_parameters.pack() + frame_checkbox_attributes = Frame(frame_all_attributes) + variable_all_attributes = BooleanVar() + variable_all_attributes.set(False) + input_all_attributes = Checkbutton(frame_checkbox_attributes, text="Search ALL parameters", + variable=variable_all_attributes) + variables.update({"all_attributes": variable_all_attributes}) + frame_checkbox_attributes.pack(side=BOTTOM) + input_all_attributes.pack() - frame_all_parameters.pack() + frame_all_attributes.pack() if output_types and len(output_types) == 1: output_type = StringVar() output_type.set(output_types[0]) - variables.update({"output_type":output_type}) + variables.update({"output_type": output_type}) else: output_type = StringVar() output_type.set(output_types[0] if output_types and len(output_types) != 0 else "json") - variables.update({"output_type":output_type}) + variables.update({"output_type": output_type}) frame_output_type = Frame(window) label_output_type = Label(frame_output_type, text="Output: ") if output_types and len(output_types) > 0: @@ -115,13 +129,13 @@ class GUI(): return window, variables def prepare_search(self): + """Saves the values from the window for later retrieval.""" self.finish_with_search = True variables = self.variables values = {} - - values.update({"Always Parameters":self.load_always_parameters()}) + values.update({"Always attributes": self.load_always_attributes()}) for name, var in variables.iteritems(): if var.__class__ is StringVar: values.update({name: var.get()}) @@ -138,13 +152,14 @@ class GUI(): self.window.destroy() def execute_search(self): + """Calls the Fourmi crawler with the values from the GUI""" print self.values - if self.values.get('all_parameters'): + if self.values.get('all_attributes'): attributes = "" else: - parameters = ['Parameters', 'Common Parameters', 'Always Parameters'] - attributes = ','.join([str(self.values.get(parameter)) for parameter in parameters]) + attribute_types = ['attributes', 'Common attributes', 'Always attributes'] + attributes = ','.join([str(self.values.get(attribute)) for attribute in attribute_types]) print attributes @@ -164,6 +179,7 @@ class GUI(): search(arguments, source_loader) def run(self): + """Starts the window and the search.""" self.window.mainloop() if self.finish_with_search: self.execute_search() diff --git a/GUI/results.json b/GUI/results.json index f20e07d..d14c423 100644 --- a/GUI/results.json +++ b/GUI/results.json @@ -521,3 +521,223 @@ {"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.093 bar", "source": "NIST"} {"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1226 bar", "source": "NIST"} {"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1066 bar", "source": "NIST"} +{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CAS number", "reliability": "Unknown", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} +{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "297", "source": "Wikipedia"} +{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} +{"attribute": "EC number", "reliability": "Unknown", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} +{"attribute": "UN number", "reliability": "Unknown", "conditions": "", "value": "1971", "source": "Wikipedia"} +{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} +{"attribute": "MeSH", "reliability": "Unknown", "conditions": "", "value": "Methane", "source": "Wikipedia"} +{"attribute": "ChEBI", "reliability": "Unknown", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"} +{"attribute": "ChEMBL", "reliability": "Unknown", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"} +{"attribute": "RTECS number", "reliability": "Unknown", "conditions": "", "value": "PA1490000", "source": "Wikipedia"} +{"attribute": "Beilstein Reference", "reliability": "Unknown", "conditions": "", "value": "1718732", "source": "Wikipedia"} +{"attribute": "Gmelin Reference", "reliability": "Unknown", "conditions": "", "value": "59", "source": "Wikipedia"} +{"attribute": "3DMet", "reliability": "Unknown", "conditions": "", "value": "B01450", "source": "Wikipedia"} +{"attribute": "Jmol-3D images", "reliability": "Unknown", "conditions": "", "value": "Image 1", "source": "Wikipedia"} +{"attribute": "Molecular formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "Wikipedia"} +{"attribute": "Molar mass", "reliability": "Unknown", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} +{"attribute": "Appearance", "reliability": "Unknown", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} +{"attribute": "Odor", "reliability": "Unknown", "conditions": "", "value": "Odorless", "source": "Wikipedia"} +{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"} +{"attribute": "Melting point", "reliability": "Unknown", "conditions": "", "value": "90.7 K", "source": "Wikipedia"} +{"attribute": "Boiling point", "reliability": "Unknown", "conditions": "", "value": "111.66 K", "source": "Wikipedia"} +{"attribute": "Solubility in water", "reliability": "Unknown", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"} +{"attribute": "Solubility", "reliability": "Unknown", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"} +{"attribute": "log P", "reliability": "Unknown", "conditions": "", "value": "1.09", "source": "Wikipedia"} +{"attribute": "kH", "reliability": "Unknown", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"} +{"attribute": "Molecular shape", "reliability": "Unknown", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"} +{"attribute": "Dipole moment", "reliability": "Unknown", "conditions": "", "value": "0 D", "source": "Wikipedia"} +{"attribute": "Specific heat capacity C", "reliability": "Unknown", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std molar entropy So298", "reliability": "Unknown", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "Unknown", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "Unknown", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "MSDS", "reliability": "Unknown", "conditions": "", "value": "External MSDS", "source": "Wikipedia"} +{"attribute": "GHS signal word", "reliability": "Unknown", "conditions": "", "value": "DANGER", "source": "Wikipedia"} +{"attribute": "GHS hazard statements", "reliability": "Unknown", "conditions": "", "value": "H220", "source": "Wikipedia"} +{"attribute": "GHS precautionary statements", "reliability": "Unknown", "conditions": "", "value": "P210", "source": "Wikipedia"} +{"attribute": "EU Index", "reliability": "Unknown", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"} +{"attribute": "EU classification", "reliability": "Unknown", "conditions": "", "value": "F+", "source": "Wikipedia"} +{"attribute": "R-phrases", "reliability": "Unknown", "conditions": "", "value": "R12", "source": "Wikipedia"} +{"attribute": "S-phrases", "reliability": "Unknown", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"} +{"attribute": "NFPA 704", "reliability": "Unknown", "conditions": "", "value": "4 1 0", "source": "Wikipedia"} +{"attribute": "Flash point", "reliability": "Unknown", "conditions": "", "value": "85.1 K", "source": "Wikipedia"} +{"attribute": "Explosive limits", "reliability": "Unknown", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"} +{"attribute": "Related alkanes", "reliability": "Unknown", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"} +{"attribute": "Structure and properties", "reliability": "Unknown", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"} +{"attribute": "Thermodynamic data", "reliability": "Unknown", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"} +{"attribute": "Spectral data", "reliability": "Unknown", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} +{"attribute": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/CH4/h1H4", "source": "NIST"} +{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "74-82-8", "source": "NIST"} +{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "NIST"} +{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "NIST"} +{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "85.7 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.6 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "91.2 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.5 K", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09860 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09852 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.100 l/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "8.519 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "111.7 K", "value": "8.17 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "85.58 J/mol*K", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "90.99 - 189.99 K", "value": "A=3.9895, B=443.028, C=-0.49", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "96.89 - 110.19 K", "value": "A=2.00253, B=125.819, C=-48.823", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "93.04 - 107.84 K", "value": "A=3.80235, B=403.106, C=-5.479", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "110.00 - 190.5 K", "value": "A=4.22061, B=516.689, C=11.223", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "53. - 91. K", "value": "9.7 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "79. - 89. K", "value": "10.0 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "54. - 90. K", "value": "9.2 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "67. - 88. K", "value": "9.62 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of fusion", "reliability": "Unknown", "conditions": "90.7 K", "value": "0.94 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "0.09355 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "0.9392 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "4.557 J/mol*K", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "10.36 J/mol*K", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 \u00b1 0.003 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.010 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.002 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.19 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.109 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.998 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.058 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.13 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.3 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 +- 0.05 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.97 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.04 mol/l", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.564 \u00b1 0.015 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.01 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.58 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.78 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.0019 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.57 +- 0.1 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 +- 0.15 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.59 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.7 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.07 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.5 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.30 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "173.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "199.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "197.5 K", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.99 \u00b1 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.10 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.992 +- 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.04 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9797 +- 0.001 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "43.992 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.40 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.02 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9883 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.957 +- 0.0045 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.26 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.1519 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.08 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.30 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.40 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.2042 +- 0.3039 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.4053 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "55.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "50.70 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "57.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "47.40 bar", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.0003 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.002 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "88.65 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.64 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.06 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.35 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.63 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.1 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.65 +- 0.15 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.25 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "89.85 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.000 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.8 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "87.4 K", "source": "NIST"} +{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 7.4", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 7.4", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 7.4", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "205285.6\u00b10.1 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "245-251 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "102-105 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "253-256 \u00b0C", "source": "Alfa Aesar"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.002 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.6 +- 0.2 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 +- 0.3 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.07 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "112. +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.5 +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "110.2 +- 1. K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "109.2 +- 1. K", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00004 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0006 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0004 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 +- 0.005 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1171 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1163 +- 0.0013 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.093 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1226 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1066 bar", "source": "NIST"} From 9c34267fb126f047dec809706fbf313c19980422 Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 10 Jun 2014 12:49:00 +0200 Subject: [PATCH 05/76] added function comments to NIST --- FourmiCrawler/sources/NIST.py | 74 ++++++++++++++++++++++++++++++----- 1 file changed, 64 insertions(+), 10 deletions(-) diff --git a/FourmiCrawler/sources/NIST.py b/FourmiCrawler/sources/NIST.py index 3c323ef..a090700 100644 --- a/FourmiCrawler/sources/NIST.py +++ b/FourmiCrawler/sources/NIST.py @@ -13,8 +13,8 @@ from FourmiCrawler.items import Result # Result item, but should be included eventually. class NIST(Source): - """NIST Scraper plugin - + """ + NIST Scraper plugin This plugin manages searching for a chemical on the NIST website and parsing the resulting page if the chemical exists on NIST. """ @@ -25,11 +25,22 @@ class NIST(Source): cfg = {} def __init__(self, config={}): + """ + Initialization of NIST scraper + :param config: configuration variables for this scraper, must contain + 'reliability' key. + """ Source.__init__(self, config) self.ignore_list = set() self.cfg = config def parse(self, response): + """ + This function is called when a Response matching the variable + 'website' is available for parsing the Response object. + :param response: The Scrapy Response object to be parsed + :return: a list of Result items and Request objects + """ sel = Selector(response) title = sel.xpath('head/title/text()').extract()[0] @@ -84,8 +95,12 @@ class NIST(Source): return requests def parse_generic_info(self, sel): - """Parses: synonyms, chemical formula, molecular weight, InChI, - InChiKey, CAS number + """ + This function parses: synonyms, chemical formula, molecular weight, + InChI, InChiKey, CAS number + :param sel: A Selector object of the entire page in the original + response + :return: a list of Result items """ ul = sel.xpath('body/ul[li/strong="IUPAC Standard InChI:"]') li = ul.xpath('li') @@ -125,8 +140,13 @@ class NIST(Source): return requests def parse_aggregate_data(self, table, symbol_table): - """Parses the table(s) which contain possible links to individual - data points + """ + This function parses the table(s) which contain possible links to + individual data points + :param table: a Selector object of the table to be parsed + :param symbol_table: a dictionary containing translations of raw HTML + tags to human readable names + :return: a list of Result items and Request objects """ results = [] for tr in table.xpath('tr[td]'): @@ -159,7 +179,13 @@ class NIST(Source): return results def parse_transition_data(self, table, summary): - """Parses the table containing properties regarding phase changes""" + """ + This function parses the table containing properties regarding phase + changes + :param table: a Selector object of the table to be parsed + :param summary: the name of the property + :return: a list of Result items + """ results = [] tr_unit = ''.join(table.xpath('tr[1]/th[1]/node()').extract()) @@ -180,10 +206,14 @@ class NIST(Source): return results def parse_generic_data(self, table, summary): - """Parses the common tables of 4 and 5 rows. Assumes they are of the + """ + Parses the common tables of 4 and 5 rows. Assumes they are of the form: Symbol (unit)|Temperature (K)|Method|Reference|Comment Symbol (unit)|Temperature (K)|Reference|Comment + :param table: a Selector object of the table to be parsed + :param summary: the name of the property + :return: a list of Result items """ results = [] @@ -204,7 +234,13 @@ class NIST(Source): return results def parse_antoine_data(self, table, summary): - """Parse table containing parameters for the Antione equation""" + """ + This function parses the table containing parameters for the Antione + equation + :param table: a Selector object of the table to be parsed + :param summary: the name of the property + :return: a list of Result items + """ results = [] for tr in table.xpath('tr[td]'): @@ -219,7 +255,12 @@ class NIST(Source): return results def parse_individual_datapoints(self, response): - """Parses the page linked from aggregate data""" + """ + This function parses the 'individual data points' page linked from + the aggregate data table(s) + :param response: the Scrapy Response object to be parsed + :return: a list of Result items + """ sel = Selector(response) table = sel.xpath('//table[@class="data"]')[0] @@ -255,6 +296,14 @@ class NIST(Source): return results def newresult(self, attribute, value, conditions=''): + """ + This function abstracts from the Result item and provides default + values + :param attribute: the name of the attribute + :param value: the value of the attribute + :param conditions: optional conditions regarding the value + :return: A Result item + """ return Result({ 'attribute': attribute, 'value': value, @@ -264,6 +313,11 @@ class NIST(Source): }) def new_compound_request(self, compound): + """ + This function is called when a new synonym is returned to the spider + to generate new requests + :param compound: the name of the compound to search for + """ if compound not in self.ignore_list: self.ignore_list.update(compound) return Request(url=self.website[:-1] + self.search % compound, From 1b7c0b44a920e767039b926bda9b3ea946ac0a7a Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 10 Jun 2014 13:01:47 +0200 Subject: [PATCH 06/76] moved identifying and distribution of parsing of tables to a new function parse_tables --- FourmiCrawler/sources/NIST.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/FourmiCrawler/sources/NIST.py b/FourmiCrawler/sources/NIST.py index a090700..08cb299 100644 --- a/FourmiCrawler/sources/NIST.py +++ b/FourmiCrawler/sources/NIST.py @@ -65,6 +65,21 @@ class NIST(Source): log.msg('NIST symbol: |%s|, name: |%s|' % (symbol, name), level=log.DEBUG) + requests.extend(self.parse_tables(sel, symbol_table)) + + return requests + + def parse_tables(self, sel, symbol_table): + """ + This function identifies and distributes parsing of tables to other + functions below. + :param sel: A Selector object of the whole page + :param symbol_table: a dictionary containing translations of raw HTML + tags to human readable names + :return: a list of Result items and Requests + """ + requests = [] + for table in sel.xpath('//table[@class="data"]'): summary = table.xpath('@summary').extract()[0] if summary == 'One dimensional data': From 7879d523ec5b9f33fc24dbe39d48dc5a4c1eb9da Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 10 Jun 2014 13:02:39 +0200 Subject: [PATCH 07/76] removed unneeded class variable cfg --- FourmiCrawler/sources/NIST.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/FourmiCrawler/sources/NIST.py b/FourmiCrawler/sources/NIST.py index 08cb299..14312fa 100644 --- a/FourmiCrawler/sources/NIST.py +++ b/FourmiCrawler/sources/NIST.py @@ -22,8 +22,6 @@ class NIST(Source): search = 'cgi/cbook.cgi?Name=%s&Units=SI&cTP=on' - cfg = {} - def __init__(self, config={}): """ Initialization of NIST scraper From a15a66cc7793ff273174b9ab061baf5231f81ce4 Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 10 Jun 2014 13:13:24 +0200 Subject: [PATCH 08/76] made get_unit function --- FourmiCrawler/sources/NIST.py | 28 +++++++++++++--------------- 1 file changed, 13 insertions(+), 15 deletions(-) diff --git a/FourmiCrawler/sources/NIST.py b/FourmiCrawler/sources/NIST.py index 14312fa..f32ea70 100644 --- a/FourmiCrawler/sources/NIST.py +++ b/FourmiCrawler/sources/NIST.py @@ -201,11 +201,7 @@ class NIST(Source): """ results = [] - tr_unit = ''.join(table.xpath('tr[1]/th[1]/node()').extract()) - m = re.search(r'\((.*)\)', tr_unit) - unit = '!' - if m: - unit = m.group(1) + unit = self.get_unit(table) for tr in table.xpath('tr[td]'): tds = tr.xpath('td/text()').extract() @@ -230,11 +226,7 @@ class NIST(Source): """ results = [] - tr_unit = ''.join(table.xpath('tr[1]/th[1]/node()').extract()) - m = re.search(r'\((.*)\)', tr_unit) - unit = '!' - if m: - unit = m.group(1) + unit = self.get_unit(table) for tr in table.xpath('tr[td]'): tds = tr.xpath('td/text()').extract() @@ -286,11 +278,7 @@ class NIST(Source): name = m.group(1) condition = m.group(2) - tr_unit = ''.join(table.xpath('tr[1]/th[1]/node()').extract()) - m = re.search(r'\((.*)\)', tr_unit) - unit = '!' - if m: - unit = m.group(1) + unit = self.get_unit(table) for tr in table.xpath('tr[td]'): tds = tr.xpath('td/text()').extract() @@ -308,6 +296,16 @@ class NIST(Source): return results + @staticmethod + def get_unit(table): + tr_unit = ''.join(table.xpath('tr[1]/th[1]/node()').extract()) + m = re.search(r'\((.*)\)', tr_unit) + unit = '!' + if m: + unit = m.group(1) + + return unit + def newresult(self, attribute, value, conditions=''): """ This function abstracts from the Result item and provides default From 5e13af5b1b68ba6b2ee58b81114a1756260a7f01 Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 10 Jun 2014 13:42:49 +0200 Subject: [PATCH 09/76] added function comments to ChemSpider --- FourmiCrawler/sources/ChemSpider.py | 65 +++++++++++++++++++++++++---- 1 file changed, 57 insertions(+), 8 deletions(-) diff --git a/FourmiCrawler/sources/ChemSpider.py b/FourmiCrawler/sources/ChemSpider.py index 87a6ee7..882c0b6 100644 --- a/FourmiCrawler/sources/ChemSpider.py +++ b/FourmiCrawler/sources/ChemSpider.py @@ -12,8 +12,8 @@ from FourmiCrawler.items import Result # [TODO] - Add checks at search request and extendedCompoundInfo on whether the token was valid or not class ChemSpider(Source): - """ChemSpider scraper for synonyms and properties - + """ + ChemSpider scraper for synonyms and properties This parser will manage searching for chemicals through the ChemsSpider API, and parsing the resulting ChemSpider page. The token required for the API should be in a configuration file @@ -27,6 +27,11 @@ class ChemSpider(Source): extendedinfo = 'MassSpecAPI.asmx/GetExtendedCompoundInfo?csid=%s&token=' def __init__(self, config={}): + """ + Initialization of ChemSpider scraper + :param config: a dictionary of settings for this scraper, must contain + 'reliability' key + """ Source.__init__(self, config) self.cfg = config self.ignore_list = [] @@ -37,8 +42,13 @@ class ChemSpider(Source): self.search += self.cfg['token'] self.extendedinfo += self.cfg['token'] - def parse(self, response): + """ + This function is called when a Response matching the variable + 'website' is available for parsing the Response object. + :param response: the Scrapy Response object to be parsed + :return: a list of Result items and Request objects + """ sel = Selector(response) requests = [] requests_synonyms = self.parse_synonyms(sel) @@ -49,7 +59,11 @@ class ChemSpider(Source): return requests def parse_properties(self, sel): - """scrape Experimental Data and Predicted ACD/Labs tabs""" + """ + This function scrapes the Experimental Data and Predicted ACD/Labs tabs + :param sel: a Selector object of the whole page + :return: a list of Result items + """ properties = [] # Predicted - ACD/Labs tab @@ -115,7 +129,11 @@ class ChemSpider(Source): return properties def parse_synonyms(self, sel): - """Scrape list of Names and Identifiers""" + """ + This function scrapes the list of Names and Identifiers + :param sel: a Selector object of the whole page + :return: a list of Requests + """ requests = [] synonyms = [] @@ -147,7 +165,13 @@ class ChemSpider(Source): return requests def new_synonym(self, sel, name, category): - """Scrape for a single synonym at a given HTML tag""" + """ + This function scrapes for a single synonym at a given HTML tag + :param sel: a Selector object of the given HTML tag + :param name: the name of the synonym in the tag + :param category: the name of the category the synonym is labeled as + :return: a dictionary containing data on the synonym + """ self.ignore_list.append(name) language = sel.xpath('span[@class="synonym_language"]/text()') if language: @@ -183,7 +207,12 @@ class ChemSpider(Source): return synonym def parse_extendedinfo(self, response): - """Scrape data from the ChemSpider GetExtendedCompoundInfo API""" + """ + This function scrapes data from the ChemSpider GetExtendedCompoundInfo + API, if a token is present in the configuration settings + :param response: a Response object to be parsed + :return: a list of Result items + """ sel = Selector(response) properties = [] names = sel.xpath('*').xpath('name()').extract() @@ -199,6 +228,15 @@ class ChemSpider(Source): return properties def newresult(self, attribute, value, conditions='', source='ChemSpider'): + """ + This function abstracts from the Result item and provides default + values. + :param attribute: the name of the attribute + :param value: the value of the attribute + :param conditions: optional conditions regarding the value + :param source: the name of the source if it is not ChemSpider + :return: A Result item + """ return Result({ 'attribute': attribute, 'value': value, @@ -208,7 +246,13 @@ class ChemSpider(Source): }) def parse_searchrequest(self, response): - """Parse the initial response of the ChemSpider Search API """ + """ + This function parses the initial response of the ChemSpider Search API + Requires a valid token to function. + :param response: the Response object to be parsed + :return: A Request for the information page and a Request for the + extendedinfo API call + """ sel = Selector(response) log.msg('chemspider parse_searchrequest', level=log.DEBUG) sel.register_namespace('cs', 'http://www.chemspider.com/') @@ -229,6 +273,11 @@ class ChemSpider(Source): callback=self.parse_extendedinfo)] def new_compound_request(self, compound): + """ + This function is called when a new synonym is returned to the spider + to generate new requests + :param compound: the name of the compound to search for + """ if compound in self.ignore_list or self.cfg['token'] == '': return None searchurl = self.website[:-1] + self.search % compound From 41bbe5b1de33bc7c912375c28f39a52243055976 Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 10 Jun 2014 13:57:10 +0200 Subject: [PATCH 10/76] moved scraping of Predicted - ACD/Labs tab to its own function --- FourmiCrawler/sources/ChemSpider.py | 87 +++++++++++++++++------------ 1 file changed, 50 insertions(+), 37 deletions(-) diff --git a/FourmiCrawler/sources/ChemSpider.py b/FourmiCrawler/sources/ChemSpider.py index 882c0b6..ac6d5eb 100644 --- a/FourmiCrawler/sources/ChemSpider.py +++ b/FourmiCrawler/sources/ChemSpider.py @@ -66,43 +66,7 @@ class ChemSpider(Source): """ properties = [] - # Predicted - ACD/Labs tab - td_list = sel.xpath('.//table[@id="acdlabs-table"]//td').xpath( - 'normalize-space(string())') - prop_names = td_list[::2] - prop_values = td_list[1::2] - for (prop_name, prop_value) in zip(prop_names, prop_values): - # [:-1] is to remove the colon at the end, [TODO] - test for colon - prop_name = prop_name.extract().encode('utf-8')[:-1] - prop_value = prop_value.extract().encode('utf-8') - prop_conditions = '' - - # Test for properties without values, with one hardcoded exception - if not re.match(r'^\d', prop_value) or (prop_name == 'Polarizability' and prop_value == '10-24cm3'): - continue - - # Match for condition in parentheses - m = re.match(r'(.*) \((.*)\)', prop_name) - if m: - prop_name = m.group(1) - prop_conditions = m.group(2) - - # Match for condition in value seperated by an 'at' - m = re.match(r'(.*) at (.*)', prop_value) - if m: - prop_value = m.group(1) - prop_conditions = m.group(2) - - new_prop = self.newresult( - attribute=prop_name, - value=prop_value, - source='ChemSpider Predicted - ACD/Labs Tab', - conditions=prop_conditions - ) - properties.append(new_prop) - log.msg('CS prop: |%s| |%s| |%s|' % - (new_prop['attribute'], new_prop['value'], new_prop['source']), - level=log.DEBUG) + properties.extend(self.parse_acdlabstab(sel)) # Experimental Data Tab, Physico-chemical properties in particular scraped_list = sel.xpath('.//li[span="Experimental Physico-chemical ' @@ -128,6 +92,55 @@ class ChemSpider(Source): return properties + def parse_acdlabstab(self, sel): + """ + This function scrapes the 'Predicted ACD/Labs tab' under Properties + :param sel: a Selector object of the whole page + :return: a list of Request objects + """ + properties = [] + + td_list = sel.xpath('.//table[@id="acdlabs-table"]//td').xpath( + 'normalize-space(string())') + prop_names = td_list[::2] + prop_values = td_list[1::2] + for (prop_name, prop_value) in zip(prop_names, prop_values): + # [:-1] is to remove the colon at the end, [TODO] - test for colon + prop_name = prop_name.extract().encode('utf-8')[:-1] + prop_value = prop_value.extract().encode('utf-8') + prop_conditions = '' + + # Test for properties without values, with one hardcoded exception + if (not re.match(r'^\d', prop_value) or + (prop_name == 'Polarizability' and prop_value == '10-24cm3')): + continue + + # Match for condition in parentheses + m = re.match(r'(.*) \((.*)\)', prop_name) + if m: + prop_name = m.group(1) + prop_conditions = m.group(2) + + # Match for condition in value seperated by an 'at' + m = re.match(r'(.*) at (.*)', prop_value) + if m: + prop_value = m.group(1) + prop_conditions = m.group(2) + + new_prop = self.newresult( + attribute=prop_name, + value=prop_value, + source='ChemSpider Predicted - ACD/Labs Tab', + conditions=prop_conditions + ) + properties.append(new_prop) + log.msg('CS prop: |%s| |%s| |%s|' % + (new_prop['attribute'], new_prop['value'], + new_prop['source']), + level=log.DEBUG) + + return properties + def parse_synonyms(self, sel): """ This function scrapes the list of Names and Identifiers From b4a724392bb336885a719a4a2516d1daddf88eab Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 10 Jun 2014 14:04:39 +0200 Subject: [PATCH 11/76] moved scraping of experimental data tab to its own function --- FourmiCrawler/sources/ChemSpider.py | 58 +++++++++++++++-------------- 1 file changed, 30 insertions(+), 28 deletions(-) diff --git a/FourmiCrawler/sources/ChemSpider.py b/FourmiCrawler/sources/ChemSpider.py index ac6d5eb..95a1dee 100644 --- a/FourmiCrawler/sources/ChemSpider.py +++ b/FourmiCrawler/sources/ChemSpider.py @@ -67,28 +67,7 @@ class ChemSpider(Source): properties = [] properties.extend(self.parse_acdlabstab(sel)) - - # Experimental Data Tab, Physico-chemical properties in particular - scraped_list = sel.xpath('.//li[span="Experimental Physico-chemical ' - 'Properties"]//li/table/tr/td') - if not scraped_list: - return properties - # Format is: property name followed by a list of values - property_name = scraped_list.pop(0).xpath( - 'span/text()').extract()[0].rstrip() - for line in scraped_list: - if line.xpath('span/text()'): - property_name = line.xpath('span/text()').extract()[0].rstrip() - else: - new_prop = self.newresult( - attribute=property_name[:-1], - value=line.xpath('text()').extract()[0].rstrip(), - source=line.xpath('strong/text()').extract()[0].rstrip(), - ) - properties.append(new_prop) - log.msg('CS prop: |%s| |%s| |%s|' % - (new_prop['attribute'], new_prop['value'], - new_prop['source']), level=log.DEBUG) + properties.extend(self.parse_experimentaldatatab(sel)) return properties @@ -115,13 +94,11 @@ class ChemSpider(Source): (prop_name == 'Polarizability' and prop_value == '10-24cm3')): continue - # Match for condition in parentheses m = re.match(r'(.*) \((.*)\)', prop_name) if m: prop_name = m.group(1) prop_conditions = m.group(2) - # Match for condition in value seperated by an 'at' m = re.match(r'(.*) at (.*)', prop_value) if m: prop_value = m.group(1) @@ -134,10 +111,35 @@ class ChemSpider(Source): conditions=prop_conditions ) properties.append(new_prop) - log.msg('CS prop: |%s| |%s| |%s|' % - (new_prop['attribute'], new_prop['value'], - new_prop['source']), - level=log.DEBUG) + + return properties + + def parse_experimentaldatatab(self, sel): + """ + This function scrapes Experimental Data tab, Physico-chemical + properties in particular. + :param sel: a Selector object of the whole page + :return: a list of Result items + """ + properties = [] + + scraped_list = sel.xpath('.//li[span="Experimental Physico-chemical ' + 'Properties"]//li/table/tr/td') + if not scraped_list: + return properties + # Format is: property name followed by a list of values + property_name = scraped_list.pop(0).xpath( + 'span/text()').extract()[0].rstrip() + for line in scraped_list: + if line.xpath('span/text()'): + property_name = line.xpath('span/text()').extract()[0].rstrip() + else: + new_prop = self.newresult( + attribute=property_name[:-1], + value=line.xpath('text()').extract()[0].rstrip(), + source=line.xpath('strong/text()').extract()[0].rstrip(), + ) + properties.append(new_prop) return properties From 0fab626a55467ae410ee97496989c7b92f2083c5 Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 10 Jun 2014 14:07:02 +0200 Subject: [PATCH 12/76] moved import and removed TODO --- FourmiCrawler/sources/ChemSpider.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/FourmiCrawler/sources/ChemSpider.py b/FourmiCrawler/sources/ChemSpider.py index 95a1dee..ff7c790 100644 --- a/FourmiCrawler/sources/ChemSpider.py +++ b/FourmiCrawler/sources/ChemSpider.py @@ -1,5 +1,3 @@ -import re - from scrapy import log from scrapy.http import Request from scrapy.selector import Selector @@ -7,9 +5,9 @@ from scrapy.selector import Selector from source import Source from FourmiCrawler.items import Result +import re # [TODO] - Maybe clean up usage of '.extract()[0]', because of possible IndexError exception. -# [TODO] - Add checks at search request and extendedCompoundInfo on whether the token was valid or not class ChemSpider(Source): """ From b97a7e22d466c15920a5cdbf4fea5e82dcac5f38 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 11 Jun 2014 15:12:33 +0200 Subject: [PATCH 13/76] A number of tiny changes --- GUI/__init__.py | 2 +- GUI/gui.py | 2 +- __init__.py | 3 +- results.json | 76 +++++++++++++++++++++++++++++++++++++++++++++++++ 4 files changed, 80 insertions(+), 3 deletions(-) diff --git a/GUI/__init__.py b/GUI/__init__.py index 8b13789..fb01b27 100644 --- a/GUI/__init__.py +++ b/GUI/__init__.py @@ -1 +1 @@ - +import gui diff --git a/GUI/gui.py b/GUI/gui.py index 96ca55c..48208ec 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -9,7 +9,7 @@ class ConfigImporter(): def __init__(self, filename): """Read the filename into the parser.""" import ConfigParser - self.filename = filename + self.filename = "GUI/" + filename self.parser = ConfigParser.ConfigParser() self.parser.read(self.filename) diff --git a/__init__.py b/__init__.py index eceece0..c75c542 100644 --- a/__init__.py +++ b/__init__.py @@ -1 +1,2 @@ -__author__ = 'Harmen' +import FourmiCrawler, GUI, fourmi + diff --git a/results.json b/results.json index c704f87..180fc25 100644 --- a/results.json +++ b/results.json @@ -250,3 +250,79 @@ {"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} {"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} {"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"} +{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "1906", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "C_{8}H_{9}NO_{2}", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "CC(=O)NC1=CC=C(C=C1)O", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "RZVAJINKPMORJF-UHFFFAOYAA", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "151.1626", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "151.16256", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "151.063324", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "151", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "Paracetamol", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "Trade names", "reliability": "Unknown", "conditions": "", "value": "Tylenol (USA), Panadol (Australia) and many others", "source": "Wikipedia"} +{"attribute": "AHFS/Drugs.com", "reliability": "Unknown", "conditions": "", "value": "monograph", "source": "Wikipedia"} +{"attribute": "MedlinePlus", "reliability": "Unknown", "conditions": "", "value": "a681004", "source": "Wikipedia"} +{"attribute": "Licence data", "reliability": "Unknown", "conditions": "", "value": "US\u00a0FDA:link", "source": "Wikipedia"} +{"attribute": "Pregnancy cat.", "reliability": "Unknown", "conditions": "", "value": "A (AU) C (US) Not tested but seems to be safe", "source": "Wikipedia"} +{"attribute": "Legal status", "reliability": "Unknown", "conditions": "", "value": "Unscheduled (AU) GSL (UK) OTC (US)", "source": "Wikipedia"} +{"attribute": "Routes", "reliability": "Unknown", "conditions": "", "value": "Oral, rectal, intravenous", "source": "Wikipedia"} +{"attribute": "Bioavailability", "reliability": "Unknown", "conditions": "", "value": "63-89%[1]:73", "source": "Wikipedia"} +{"attribute": "Protein binding", "reliability": "Unknown", "conditions": "", "value": "10-25%[2]", "source": "Wikipedia"} +{"attribute": "Metabolism", "reliability": "Unknown", "conditions": "", "value": "Predominantly in the liver[3]", "source": "Wikipedia"} +{"attribute": "Half-life", "reliability": "Unknown", "conditions": "", "value": "1\u20134 hours[3]", "source": "Wikipedia"} +{"attribute": "Excretion", "reliability": "Unknown", "conditions": "", "value": "Urine (85-90%)[3]", "source": "Wikipedia"} +{"attribute": "CAS number", "reliability": "Unknown", "conditions": "", "value": "103-90-2\u00a0Y", "source": "Wikipedia"} +{"attribute": "ATC code", "reliability": "Unknown", "conditions": "", "value": "N02BE01", "source": "Wikipedia"} +{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "CID 1983", "source": "Wikipedia"} +{"attribute": "DrugBank", "reliability": "Unknown", "conditions": "", "value": "DB00316", "source": "Wikipedia"} +{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "1906\u00a0Y", "source": "Wikipedia"} +{"attribute": "UNII", "reliability": "Unknown", "conditions": "", "value": "362O9ITL9D\u00a0Y", "source": "Wikipedia"} +{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "D00217\u00a0Y", "source": "Wikipedia"} +{"attribute": "ChEBI", "reliability": "Unknown", "conditions": "", "value": "CHEBI:46195\u00a0Y", "source": "Wikipedia"} +{"attribute": "ChEMBL", "reliability": "Unknown", "conditions": "", "value": "CHEMBL112\u00a0Y", "source": "Wikipedia"} +{"attribute": "PDB ligand ID", "reliability": "Unknown", "conditions": "", "value": "TYL (PDBe, RCSB PDB)", "source": "Wikipedia"} +{"attribute": "Formula", "reliability": "Unknown", "conditions": "", "value": "C8H9NO2\u00a0", "source": "Wikipedia"} +{"attribute": "Mol. mass", "reliability": "Unknown", "conditions": "", "value": "151.163 g/mol", "source": "Wikipedia"} +{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "1.263\u00a0g/cm\u00b3", "source": "Wikipedia"} +{"attribute": "Melt. point", "reliability": "Unknown", "conditions": "", "value": "169\u00a0\u00b0C (336\u00a0\u00b0F) [5][6]", "source": "Wikipedia"} +{"attribute": "Solubility in water", "reliability": "Unknown", "conditions": "", "value": "12.78[4]\u00a0mg/mL (20\u00a0\u00b0C)", "source": "Wikipedia"} +{"attribute": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)", "source": "NIST"} +{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "103-90-2", "source": "NIST"} +{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "151.1626", "source": "NIST"} +{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "C8H9NO2", "source": "NIST"} +{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "RZVAJINKPMORJF-UHFFFAOYSA-N", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "441.2 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "441. K", "source": "NIST"} +{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "0.34\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "0.34", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 7.4", "value": "0.34", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.07", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 7.4", "value": "1.06", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "36.41", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 7.4", "value": "36.29", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "2", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "2", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "49.33 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Index of Refraction", "reliability": "Unknown", "conditions": "", "value": "1.619", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Molar Refractivity", "reliability": "Unknown", "conditions": "", "value": "42.4\u00b10.3 cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Molar Volume", "reliability": "Unknown", "conditions": "", "value": "120.9\u00b13.0 cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polarizability", "reliability": "Unknown", "conditions": "", "value": "16.8\u00b10.5 10-24cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Surface Tension", "reliability": "Unknown", "conditions": "", "value": "52.8\u00b13.0 dyne/cm", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "1.3\u00b10.1 g/cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Flash Point", "reliability": "Unknown", "conditions": "", "value": "188.4\u00b123.2 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "66.2\u00b13.0 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Boiling Point", "reliability": "Unknown", "conditions": "760 mmHg", "value": "387.8\u00b125.0 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "0.0\u00b10.9 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "168-172 \u00b0C", "source": "SynQuest"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "169 \u00b0C", "source": "TCI"} +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "169-172 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} +{"attribute": "Experimental LogP", "reliability": "Unknown", "conditions": "", "value": "0.339", "source": "Vitas-M"} +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "1.293 g/mL", "source": "Alfa Aesar"} +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "1.293 g/l", "source": "SynQuest"} +{"attribute": "Experimental Solubility", "reliability": "Unknown", "conditions": "", "value": "-1.03", "source": "Egon Willighagen"} +{"attribute": "Experimental Solubility", "reliability": "Unknown", "conditions": "", "value": "Soluble to 100 mM in ethanol and to 100 mM in DMSO", "source": "Tocris Bioscience"} From 111073cb15dd6a2640adbe86c9644af9fa122a0e Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 11 Jun 2014 15:58:00 +0200 Subject: [PATCH 14/76] Added first test --- GUI/gui.py | 16 +++++++++------- __init__.py | 2 +- tests/test_gui.py | 19 +++++++++++++++++++ 3 files changed, 29 insertions(+), 8 deletions(-) create mode 100644 tests/test_gui.py diff --git a/GUI/gui.py b/GUI/gui.py index 48208ec..a988fda 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -2,7 +2,7 @@ from Tkinter import * import tkMessageBox from fourmi import search -from sourceloader import SourceLoader +from utils.sourceloader import SourceLoader class ConfigImporter(): @@ -33,6 +33,7 @@ class GUI(): self.finish_with_search = False self.values = {} self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) + self.required_variables = [''] def load_common_attributes(self): """Calls the configuration parser for common attributes.""" @@ -130,8 +131,6 @@ class GUI(): def prepare_search(self): """Saves the values from the window for later retrieval.""" - self.finish_with_search = True - variables = self.variables values = {} @@ -149,7 +148,12 @@ class GUI(): print "No known class, {}, {}".format(name, var) self.values = values - self.window.destroy() + if all([i in values.keys() for i in self.required_variables]): + self.finish_with_search = True + self.window.destroy() + else: + self.finish_with_search = False + tkMessageBox.showinfo('Not all required information was entered!') def execute_search(self): """Calls the Fourmi crawler with the values from the GUI""" @@ -184,6 +188,4 @@ class GUI(): if self.finish_with_search: self.execute_search() else: - tkMessageBox.showinfo("Notice", "No search was executed!") - -GUI().run() \ No newline at end of file + tkMessageBox.showinfo("Notice", "No search was executed!") \ No newline at end of file diff --git a/__init__.py b/__init__.py index c75c542..139597f 100644 --- a/__init__.py +++ b/__init__.py @@ -1,2 +1,2 @@ -import FourmiCrawler, GUI, fourmi + diff --git a/tests/test_gui.py b/tests/test_gui.py new file mode 100644 index 0000000..00a537a --- /dev/null +++ b/tests/test_gui.py @@ -0,0 +1,19 @@ +import unittest + +from GUI import gui + +class TestGUI(unittest.TestCase): + def setUp(self): + pass + + def test_empty_attributes(self): + test_gui = gui.GUI() + test_gui.run() + test_gui.prepare_search() + + def test_no_configurations(self): + test_gui = gui.GUI() + #test_gui. + test_gui.run() + test_gui.prepare_search() + From fa98caa8b4a87c5f0f749f918173c1ac85e0a733 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 11 Jun 2014 15:59:50 +0200 Subject: [PATCH 15/76] Now it runs --- GUI/gui.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/GUI/gui.py b/GUI/gui.py index a988fda..363fde3 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -188,4 +188,6 @@ class GUI(): if self.finish_with_search: self.execute_search() else: - tkMessageBox.showinfo("Notice", "No search was executed!") \ No newline at end of file + tkMessageBox.showinfo("Notice", "No search was executed!") + +GUI().run() \ No newline at end of file From 71d4171b1fe8fddd373827979c2a6c6ea9559782 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 11 Jun 2014 16:10:52 +0200 Subject: [PATCH 16/76] Changed paths so it works --- GUI/gui.py | 4 +- GUI/results.json | 743 ----------------------------------------------- results.json | 328 --------------------- 3 files changed, 2 insertions(+), 1073 deletions(-) delete mode 100644 GUI/results.json delete mode 100644 results.json diff --git a/GUI/gui.py b/GUI/gui.py index 363fde3..5b07da7 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -9,7 +9,7 @@ class ConfigImporter(): def __init__(self, filename): """Read the filename into the parser.""" import ConfigParser - self.filename = "GUI/" + filename + self.filename = filename self.parser = ConfigParser.ConfigParser() self.parser.read(self.filename) @@ -33,7 +33,7 @@ class GUI(): self.finish_with_search = False self.values = {} self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) - self.required_variables = [''] + self.required_variables = ['substance'] def load_common_attributes(self): """Calls the configuration parser for common attributes.""" diff --git a/GUI/results.json b/GUI/results.json deleted file mode 100644 index d14c423..0000000 --- a/GUI/results.json +++ /dev/null @@ -1,743 +0,0 @@ -[{"attribute": "CAS number", "reliability": "", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"}, -{"attribute": "PubChem", "reliability": "", "conditions": "", "value": "297", "source": "Wikipedia"}, -{"attribute": "ChemSpider", "reliability": "", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"}, -{"attribute": "EC number", "reliability": "", "conditions": "", "value": "200-812-7", "source": "Wikipedia"}, -{"attribute": "UN number", "reliability": "", "conditions": "", "value": "1971", "source": "Wikipedia"}, -{"attribute": "KEGG", "reliability": "", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"}, -{"attribute": "MeSH", "reliability": "", "conditions": "", "value": "Methane", "source": "Wikipedia"}, -{"attribute": "ChEBI", "reliability": "", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"}, -{"attribute": "ChEMBL", "reliability": "", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"}, -{"attribute": "RTECS number", "reliability": "", "conditions": "", "value": "PA1490000", "source": "Wikipedia"}, -{"attribute": "Beilstein Reference", "reliability": "", "conditions": "", "value": "1718732", "source": "Wikipedia"}, -{"attribute": "Gmelin Reference", "reliability": "", "conditions": "", "value": "59", "source": "Wikipedia"}, -{"attribute": "3DMet", "reliability": "", "conditions": "", "value": "B01450", "source": "Wikipedia"}, -{"attribute": "Jmol-3D images", "reliability": "", "conditions": "", "value": "Image 1", "source": "Wikipedia"}, -{"attribute": "Molecular formula", "reliability": "", "conditions": "", "value": "CH4", "source": "Wikipedia"}, -{"attribute": "Molar mass", "reliability": "", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"}, -{"attribute": "Appearance", "reliability": "", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"}, -{"attribute": "Odor", "reliability": "", "conditions": "", "value": "Odorless", "source": "Wikipedia"}, -{"attribute": "Density", "reliability": "", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"}, -{"attribute": "Melting point", "reliability": "", "conditions": "", "value": "90.7 K", "source": "Wikipedia"}, -{"attribute": "Boiling point", "reliability": "", "conditions": "", "value": "111.66 K", "source": "Wikipedia"}, -{"attribute": "Solubility in water", "reliability": "", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"}, -{"attribute": "Solubility", "reliability": "", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"}, -{"attribute": "log P", "reliability": "", "conditions": "", "value": "1.09", "source": "Wikipedia"}, -{"attribute": "kH", "reliability": "", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"}, -{"attribute": "Molecular shape", "reliability": "", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"}, -{"attribute": "Dipole moment", "reliability": "", "conditions": "", "value": "0 D", "source": "Wikipedia"}, -{"attribute": "Specific heat capacity C", "reliability": "", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"}, -{"attribute": "Std molar entropy So298", "reliability": "", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"}, -{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"}, -{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"}, -{"attribute": "MSDS", "reliability": "", "conditions": "", "value": "External MSDS", "source": "Wikipedia"}, -{"attribute": "GHS signal word", "reliability": "", "conditions": "", "value": "DANGER", "source": "Wikipedia"}, -{"attribute": "GHS hazard statements", "reliability": "", "conditions": "", "value": "H220", "source": "Wikipedia"}, -{"attribute": "GHS precautionary statements", "reliability": "", "conditions": "", "value": "P210", "source": "Wikipedia"}, -{"attribute": "EU Index", "reliability": "", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"}, -{"attribute": "EU classification", "reliability": "", "conditions": "", "value": "F+", "source": "Wikipedia"}, -{"attribute": "R-phrases", "reliability": "", "conditions": "", "value": "R12", "source": "Wikipedia"}, -{"attribute": "S-phrases", "reliability": "", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"}, -{"attribute": "NFPA 704", "reliability": "", "conditions": "", "value": "4 1 0", "source": "Wikipedia"}, -{"attribute": "Flash point", "reliability": "", "conditions": "", "value": "85.1 K", "source": "Wikipedia"}, -{"attribute": "Explosive limits", "reliability": "", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"}, -{"attribute": "Related alkanes", "reliability": "", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"}, -{"attribute": "Structure and properties", "reliability": "", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"}, -{"attribute": "Thermodynamic data", "reliability": "", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"}, -{"attribute": "Spectral data", "reliability": "", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"}, -{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"}, -{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Index of Refraction", "reliability": "Unknown", "conditions": "", "value": "", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Molar Refractivity", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Molar Volume", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Polarizability", "reliability": "Unknown", "conditions": "", "value": "10-24cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Surface Tension", "reliability": "Unknown", "conditions": "", "value": "dyne/cm", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "g/cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Flash Point", "reliability": "Unknown", "conditions": "", "value": "-228.3\u00b111.7 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Boiling Point", "reliability": "Unknown", "conditions": "760 mmHg", "value": "-164.0\u00b17.0 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "205285.6\u00b10.1 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"}, -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "245-251 \u00b0C", "source": "Alfa Aesar"}, -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "102-105 \u00b0C", "source": "Alfa Aesar"}, -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "253-256 \u00b0C", "source": "Alfa Aesar"}, -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, -{"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, -{"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, -{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"}]{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/CH4/h1H4", "source": "NIST"} -{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "74-82-8", "source": "NIST"} -{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "NIST"} -{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "NIST"} -{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "85.7 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.6 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "91.2 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.5 K", "source": "NIST"} -{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09860 l/mol", "source": "NIST"} -{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09852 l/mol", "source": "NIST"} -{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.100 l/mol", "source": "NIST"} -{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "8.519 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "111.7 K", "value": "8.17 kJ/mol", "source": "NIST"} -{"attribute": "Entropy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "85.58 J/mol*K", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "90.99 - 189.99 K", "value": "A=3.9895, B=443.028, C=-0.49", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "96.89 - 110.19 K", "value": "A=2.00253, B=125.819, C=-48.823", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "93.04 - 107.84 K", "value": "A=3.80235, B=403.106, C=-5.479", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "110.00 - 190.5 K", "value": "A=4.22061, B=516.689, C=11.223", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "53. - 91. K", "value": "9.7 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "79. - 89. K", "value": "10.0 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "54. - 90. K", "value": "9.2 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "67. - 88. K", "value": "9.62 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of fusion", "reliability": "Unknown", "conditions": "90.7 K", "value": "0.94 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "0.09355 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "0.9392 kJ/mol", "source": "NIST"} -{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "4.557 J/mol*K", "source": "NIST"} -{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "10.36 J/mol*K", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 \u00b1 0.003 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.010 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.002 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.19 +- 0.2 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.109 +- 0.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.998 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.058 +- 0.06 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.13 +- 0.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.3 +- 0.2 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 +- 0.05 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.97 +- 0.2 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.06 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.04 mol/l", "source": "NIST"} -{"attribute": "CAS number", "reliability": "Unknown", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} -{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "297", "source": "Wikipedia"} -{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} -{"attribute": "EC number", "reliability": "Unknown", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} -{"attribute": "UN number", "reliability": "Unknown", "conditions": "", "value": "1971", "source": "Wikipedia"} -{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} -{"attribute": "MeSH", "reliability": "Unknown", "conditions": "", "value": "Methane", "source": "Wikipedia"} -{"attribute": "ChEBI", "reliability": "Unknown", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"} -{"attribute": "ChEMBL", "reliability": "Unknown", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"} -{"attribute": "RTECS number", "reliability": "Unknown", "conditions": "", "value": "PA1490000", "source": "Wikipedia"} -{"attribute": "Beilstein Reference", "reliability": "Unknown", "conditions": "", "value": "1718732", "source": "Wikipedia"} -{"attribute": "Gmelin Reference", "reliability": "Unknown", "conditions": "", "value": "59", "source": "Wikipedia"} -{"attribute": "3DMet", "reliability": "Unknown", "conditions": "", "value": "B01450", "source": "Wikipedia"} -{"attribute": "Jmol-3D images", "reliability": "Unknown", "conditions": "", "value": "Image 1", "source": "Wikipedia"} -{"attribute": "Molecular formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "Wikipedia"} -{"attribute": "Molar mass", "reliability": "Unknown", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} -{"attribute": "Appearance", "reliability": "Unknown", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} -{"attribute": "Odor", "reliability": "Unknown", "conditions": "", "value": "Odorless", "source": "Wikipedia"} -{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": 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"Tetrahedron", "source": "Wikipedia"} -{"attribute": "Dipole moment", "reliability": "Unknown", "conditions": "", "value": "0 D", "source": "Wikipedia"} -{"attribute": "Specific heat capacity C", "reliability": "Unknown", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"} -{"attribute": "Std molar entropy So298", "reliability": "Unknown", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"} -{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "Unknown", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"} -{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "Unknown", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"} -{"attribute": "MSDS", "reliability": "Unknown", "conditions": "", "value": "External MSDS", "source": "Wikipedia"} -{"attribute": "GHS signal word", "reliability": "Unknown", "conditions": "", "value": "DANGER", "source": "Wikipedia"} -{"attribute": "GHS hazard statements", "reliability": "Unknown", "conditions": "", "value": "H220", "source": "Wikipedia"} -{"attribute": "GHS precautionary statements", "reliability": "Unknown", "conditions": "", "value": "P210", "source": "Wikipedia"} -{"attribute": "EU Index", "reliability": "Unknown", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"} -{"attribute": "EU classification", "reliability": "Unknown", "conditions": "", "value": "F+", "source": "Wikipedia"} -{"attribute": "R-phrases", "reliability": "Unknown", "conditions": "", "value": "R12", "source": "Wikipedia"} -{"attribute": "S-phrases", "reliability": "Unknown", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"} -{"attribute": "NFPA 704", "reliability": "Unknown", "conditions": "", "value": "4 1 0", "source": "Wikipedia"} -{"attribute": "Flash point", "reliability": "Unknown", "conditions": "", "value": "85.1 K", "source": "Wikipedia"} -{"attribute": "Explosive limits", "reliability": "Unknown", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"} -{"attribute": "Related alkanes", "reliability": "Unknown", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"} -{"attribute": "Structure and properties", "reliability": "Unknown", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"} -{"attribute": "Thermodynamic data", "reliability": "Unknown", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"} -{"attribute": "Spectral data", "reliability": "Unknown", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.99 \u00b1 0.03 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.10 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.992 +- 0.03 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.04 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9797 +- 0.001 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "43.992 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.40 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.02 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9883 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.957 +- 0.0045 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.26 +- 0.3447 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.1519 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.08 +- 0.3447 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.30 +- 1.0133 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.40 +- 1.0133 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.2042 +- 0.3039 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.4053 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "55.60 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "50.70 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "57.60 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "47.40 bar", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.564 \u00b1 0.015 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.01 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.58 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.05 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.78 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.05 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.0019 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.57 +- 0.1 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 +- 0.15 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.59 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.7 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.07 +- 0.6 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.5 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.30 +- 0.6 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "173.7 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "199.7 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "197.5 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.0003 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.02 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.01 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.005 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.005 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.02 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.03 K", "source": "NIST"} -{"attribute": "Triple 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0.01 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.03 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.02 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.35 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.63 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.1 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.05 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.65 +- 0.15 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.25 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "89.85 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.000 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.8 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "87.4 K", "source": "NIST"} -{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs 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Tab"} -{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "205285.6\u00b10.1 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "245-251 \u00b0C", "source": "Alfa Aesar"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "102-105 \u00b0C", "source": "Alfa Aesar"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "253-256 \u00b0C", "source": "Alfa Aesar"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} -{"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} -{"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} -{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.002 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.6 +- 0.2 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 +- 0.3 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.07 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "112. +- 0.5 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.5 +- 0.5 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "110.2 +- 1. K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "109.2 +- 1. K", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00002 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0001 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00004 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0006 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0004 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 +- 0.005 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0002 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.000067 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0001 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.000067 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1171 +- 0.000067 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0001 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.0002 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1163 +- 0.0013 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.093 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1226 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1066 bar", "source": "NIST"} -{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "InChI", "reliability": "Unknown", "conditions": 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"0", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "CAS number", "reliability": "Unknown", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} -{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "297", "source": "Wikipedia"} -{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} -{"attribute": "EC number", "reliability": "Unknown", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} -{"attribute": "UN number", "reliability": "Unknown", "conditions": "", "value": "1971", "source": "Wikipedia"} -{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} -{"attribute": "MeSH", "reliability": "Unknown", "conditions": "", "value": "Methane", "source": "Wikipedia"} -{"attribute": "ChEBI", "reliability": "Unknown", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"} -{"attribute": "ChEMBL", "reliability": "Unknown", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"} -{"attribute": "RTECS number", "reliability": "Unknown", "conditions": "", "value": "PA1490000", "source": "Wikipedia"} -{"attribute": "Beilstein Reference", "reliability": "Unknown", "conditions": "", "value": "1718732", "source": "Wikipedia"} -{"attribute": "Gmelin Reference", "reliability": "Unknown", "conditions": "", "value": "59", "source": "Wikipedia"} -{"attribute": "3DMet", "reliability": "Unknown", "conditions": "", "value": "B01450", "source": "Wikipedia"} -{"attribute": "Jmol-3D images", "reliability": "Unknown", "conditions": "", "value": "Image 1", "source": "Wikipedia"} -{"attribute": "Molecular formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "Wikipedia"} -{"attribute": "Molar mass", "reliability": "Unknown", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} -{"attribute": "Appearance", "reliability": "Unknown", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} -{"attribute": "Odor", "reliability": "Unknown", "conditions": "", "value": "Odorless", "source": "Wikipedia"} -{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"} -{"attribute": "Melting point", "reliability": "Unknown", "conditions": "", "value": "90.7 K", "source": "Wikipedia"} -{"attribute": "Boiling point", "reliability": "Unknown", "conditions": "", "value": "111.66 K", "source": "Wikipedia"} -{"attribute": "Solubility in water", "reliability": "Unknown", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"} -{"attribute": "Solubility", "reliability": "Unknown", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"} -{"attribute": "log P", "reliability": "Unknown", "conditions": "", "value": "1.09", "source": "Wikipedia"} -{"attribute": "kH", "reliability": "Unknown", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"} -{"attribute": "Molecular shape", "reliability": "Unknown", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"} -{"attribute": "Dipole moment", "reliability": "Unknown", "conditions": "", "value": "0 D", "source": "Wikipedia"} -{"attribute": "Specific heat capacity C", "reliability": "Unknown", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"} -{"attribute": "Std molar entropy So298", "reliability": "Unknown", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"} -{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "Unknown", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"} -{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "Unknown", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"} -{"attribute": "MSDS", "reliability": "Unknown", "conditions": "", "value": "External MSDS", "source": "Wikipedia"} -{"attribute": "GHS signal word", "reliability": "Unknown", "conditions": "", "value": "DANGER", "source": "Wikipedia"} -{"attribute": "GHS hazard statements", "reliability": "Unknown", "conditions": "", "value": "H220", "source": "Wikipedia"} -{"attribute": "GHS precautionary statements", "reliability": "Unknown", "conditions": "", "value": "P210", "source": "Wikipedia"} -{"attribute": "EU Index", "reliability": "Unknown", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"} -{"attribute": "EU classification", "reliability": "Unknown", "conditions": "", "value": "F+", "source": "Wikipedia"} -{"attribute": "R-phrases", "reliability": "Unknown", "conditions": "", "value": "R12", "source": "Wikipedia"} -{"attribute": "S-phrases", "reliability": "Unknown", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"} -{"attribute": "NFPA 704", "reliability": "Unknown", "conditions": "", "value": "4 1 0", "source": "Wikipedia"} -{"attribute": "Flash point", "reliability": "Unknown", "conditions": "", "value": "85.1 K", "source": "Wikipedia"} -{"attribute": "Explosive limits", "reliability": "Unknown", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"} -{"attribute": "Related alkanes", "reliability": "Unknown", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"} -{"attribute": "Structure and properties", "reliability": "Unknown", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"} -{"attribute": "Thermodynamic data", "reliability": "Unknown", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"} -{"attribute": "Spectral data", "reliability": "Unknown", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} -{"attribute": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/CH4/h1H4", "source": "NIST"} -{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "74-82-8", "source": "NIST"} -{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "NIST"} -{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "NIST"} -{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "85.7 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.6 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "91.2 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.5 K", "source": "NIST"} -{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09860 l/mol", "source": "NIST"} -{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09852 l/mol", "source": "NIST"} -{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.100 l/mol", "source": "NIST"} -{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "8.519 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "111.7 K", "value": "8.17 kJ/mol", "source": "NIST"} -{"attribute": "Entropy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "85.58 J/mol*K", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "90.99 - 189.99 K", "value": "A=3.9895, B=443.028, C=-0.49", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "96.89 - 110.19 K", "value": "A=2.00253, B=125.819, C=-48.823", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "93.04 - 107.84 K", "value": "A=3.80235, B=403.106, C=-5.479", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "110.00 - 190.5 K", "value": "A=4.22061, B=516.689, C=11.223", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "53. - 91. K", "value": "9.7 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "79. - 89. K", "value": "10.0 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "54. - 90. K", "value": "9.2 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "67. - 88. K", "value": "9.62 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of fusion", "reliability": "Unknown", "conditions": "90.7 K", "value": "0.94 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "0.09355 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "0.9392 kJ/mol", "source": "NIST"} -{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "4.557 J/mol*K", "source": "NIST"} -{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "10.36 J/mol*K", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 \u00b1 0.003 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.010 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.002 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.19 +- 0.2 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.109 +- 0.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.998 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.058 +- 0.06 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.13 +- 0.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.3 +- 0.2 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 +- 0.05 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.97 +- 0.2 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.06 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.04 mol/l", "source": "NIST"} -{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 7.4", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 7.4", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 7.4", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "205285.6\u00b10.1 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "245-251 \u00b0C", "source": "Alfa Aesar"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "102-105 \u00b0C", "source": "Alfa Aesar"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "253-256 \u00b0C", "source": "Alfa Aesar"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} -{"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} -{"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} -{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.002 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.6 +- 0.2 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 +- 0.3 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.07 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "112. +- 0.5 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.5 +- 0.5 K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "110.2 +- 1. K", "source": "NIST"} -{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "109.2 +- 1. K", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.99 \u00b1 0.03 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.10 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.992 +- 0.03 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.04 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9797 +- 0.001 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "43.992 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.40 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.02 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9883 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.957 +- 0.0045 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.26 +- 0.3447 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.1519 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.08 +- 0.3447 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.30 +- 1.0133 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.40 +- 1.0133 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.2042 +- 0.3039 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.4053 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "55.60 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "50.70 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "57.60 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "47.40 bar", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.0003 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.02 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.01 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.005 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.005 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.02 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.03 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.002 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.01 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.05 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "88.65 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.64 +- 0.05 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.06 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.01 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.03 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.02 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.35 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.63 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.1 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.05 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.65 +- 0.15 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.25 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "89.85 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.000 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.8 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "87.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.564 \u00b1 0.015 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.01 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.58 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.05 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.78 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.05 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.0019 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.57 +- 0.1 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 +- 0.15 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.59 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.7 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.07 +- 0.6 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.5 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.30 +- 0.6 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "173.7 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "199.7 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "197.5 K", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00002 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0001 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00004 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0006 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0004 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 +- 0.005 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0002 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.000067 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0001 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.000067 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1171 +- 0.000067 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0001 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.0002 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1163 +- 0.0013 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.093 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1226 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1066 bar", "source": "NIST"} -{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"} -{"attribute": "CAS number", "reliability": "Unknown", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} -{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "297", "source": "Wikipedia"} -{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} -{"attribute": "EC number", "reliability": "Unknown", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} -{"attribute": "UN number", "reliability": "Unknown", "conditions": "", "value": "1971", "source": "Wikipedia"} -{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} -{"attribute": "MeSH", "reliability": "Unknown", "conditions": "", "value": "Methane", "source": "Wikipedia"} -{"attribute": "ChEBI", "reliability": "Unknown", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"} -{"attribute": "ChEMBL", "reliability": "Unknown", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"} -{"attribute": "RTECS number", "reliability": "Unknown", "conditions": "", "value": "PA1490000", "source": "Wikipedia"} -{"attribute": "Beilstein Reference", "reliability": "Unknown", "conditions": "", "value": "1718732", "source": "Wikipedia"} -{"attribute": "Gmelin Reference", "reliability": "Unknown", "conditions": "", "value": "59", "source": "Wikipedia"} -{"attribute": "3DMet", "reliability": "Unknown", "conditions": "", "value": "B01450", "source": "Wikipedia"} -{"attribute": "Jmol-3D images", "reliability": "Unknown", "conditions": "", "value": "Image 1", "source": "Wikipedia"} -{"attribute": "Molecular formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "Wikipedia"} -{"attribute": "Molar mass", "reliability": "Unknown", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} -{"attribute": "Appearance", "reliability": "Unknown", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} -{"attribute": "Odor", "reliability": "Unknown", "conditions": "", "value": "Odorless", "source": "Wikipedia"} -{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"} -{"attribute": "Melting point", "reliability": "Unknown", "conditions": "", "value": "90.7 K", "source": "Wikipedia"} -{"attribute": "Boiling point", "reliability": "Unknown", "conditions": "", "value": "111.66 K", "source": "Wikipedia"} -{"attribute": "Solubility in water", "reliability": "Unknown", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"} -{"attribute": "Solubility", "reliability": "Unknown", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"} -{"attribute": "log P", "reliability": "Unknown", "conditions": "", "value": "1.09", "source": "Wikipedia"} -{"attribute": "kH", "reliability": "Unknown", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"} -{"attribute": "Molecular shape", "reliability": "Unknown", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"} -{"attribute": "Dipole moment", "reliability": "Unknown", "conditions": "", "value": "0 D", "source": "Wikipedia"} -{"attribute": "Specific heat capacity C", "reliability": "Unknown", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"} -{"attribute": "Std molar entropy So298", "reliability": "Unknown", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"} -{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "Unknown", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"} -{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "Unknown", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"} -{"attribute": "MSDS", "reliability": "Unknown", "conditions": "", "value": "External MSDS", "source": "Wikipedia"} -{"attribute": "GHS signal word", "reliability": "Unknown", "conditions": "", "value": "DANGER", "source": "Wikipedia"} -{"attribute": "GHS hazard statements", "reliability": "Unknown", "conditions": "", "value": "H220", "source": "Wikipedia"} -{"attribute": "GHS precautionary statements", "reliability": "Unknown", "conditions": "", "value": "P210", "source": "Wikipedia"} -{"attribute": "EU Index", "reliability": "Unknown", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"} -{"attribute": "EU classification", "reliability": "Unknown", "conditions": "", "value": "F+", "source": "Wikipedia"} -{"attribute": "R-phrases", "reliability": "Unknown", "conditions": "", "value": "R12", "source": "Wikipedia"} -{"attribute": "S-phrases", "reliability": "Unknown", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"} -{"attribute": "NFPA 704", "reliability": "Unknown", "conditions": "", "value": "4 1 0", "source": "Wikipedia"} -{"attribute": "Flash point", "reliability": "Unknown", "conditions": "", "value": "85.1 K", "source": "Wikipedia"} -{"attribute": "Explosive limits", "reliability": "Unknown", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"} -{"attribute": "Related alkanes", "reliability": "Unknown", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"} -{"attribute": "Structure and properties", "reliability": "Unknown", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"} -{"attribute": "Thermodynamic data", "reliability": "Unknown", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"} -{"attribute": "Spectral data", "reliability": "Unknown", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} -{"attribute": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/CH4/h1H4", "source": "NIST"} -{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "74-82-8", "source": "NIST"} -{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "NIST"} -{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "NIST"} -{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "85.7 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.6 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "91.2 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.5 K", "source": "NIST"} -{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09860 l/mol", "source": "NIST"} -{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09852 l/mol", "source": "NIST"} -{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.100 l/mol", "source": "NIST"} -{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "8.519 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "111.7 K", "value": "8.17 kJ/mol", "source": "NIST"} -{"attribute": "Entropy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "85.58 J/mol*K", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "90.99 - 189.99 K", "value": "A=3.9895, B=443.028, C=-0.49", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "96.89 - 110.19 K", "value": "A=2.00253, B=125.819, C=-48.823", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "93.04 - 107.84 K", "value": "A=3.80235, B=403.106, C=-5.479", "source": "NIST"} -{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "110.00 - 190.5 K", "value": "A=4.22061, B=516.689, C=11.223", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "53. - 91. K", "value": "9.7 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "79. - 89. K", "value": "10.0 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "54. - 90. K", "value": "9.2 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "67. - 88. K", "value": "9.62 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of fusion", "reliability": "Unknown", "conditions": "90.7 K", "value": "0.94 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "0.09355 kJ/mol", "source": "NIST"} -{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "0.9392 kJ/mol", "source": "NIST"} -{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "4.557 J/mol*K", "source": "NIST"} -{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "10.36 J/mol*K", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 \u00b1 0.003 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.010 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.002 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.19 +- 0.2 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.109 +- 0.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.998 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.058 +- 0.06 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.13 +- 0.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.3 +- 0.2 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 +- 0.05 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.1 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.97 +- 0.2 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.06 mol/l", "source": "NIST"} -{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.04 mol/l", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.564 \u00b1 0.015 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.01 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.58 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.05 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.78 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.05 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.0019 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.57 +- 0.1 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 +- 0.15 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.59 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.7 +- 0.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.07 +- 0.6 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.5 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.30 +- 0.6 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.4 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "173.7 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "199.7 K", "source": "NIST"} -{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "197.5 K", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.99 \u00b1 0.03 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.10 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.992 +- 0.03 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.04 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9797 +- 0.001 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "43.992 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.40 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.02 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9883 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.957 +- 0.0045 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.26 +- 0.3447 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.1519 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.08 +- 0.3447 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.30 +- 1.0133 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.40 +- 1.0133 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.2042 +- 0.3039 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.4053 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "55.60 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "50.70 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "57.60 bar", "source": "NIST"} -{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "47.40 bar", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.0003 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.02 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.01 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.005 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.005 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.02 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.03 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.002 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.01 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.05 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "88.65 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.64 +- 0.05 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.06 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.01 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.03 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.02 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.35 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.63 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.1 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.05 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.65 +- 0.15 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.25 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "89.85 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.000 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.8 K", "source": "NIST"} -{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "87.4 K", "source": "NIST"} -{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/LogD", 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"reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0002 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.000067 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0001 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.000067 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1171 +- 0.000067 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0001 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.0002 bar", "source": "NIST"} -{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", 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"Tylenol (USA), Panadol (Australia) and many others", "source": "Wikipedia"} -{"attribute": "AHFS/Drugs.com", "reliability": "Unknown", "conditions": "", "value": "monograph", "source": "Wikipedia"} -{"attribute": "MedlinePlus", "reliability": "Unknown", "conditions": "", "value": "a681004", "source": "Wikipedia"} -{"attribute": "Licence data", "reliability": "Unknown", "conditions": "", "value": "US\u00a0FDA:link", "source": "Wikipedia"} -{"attribute": "Pregnancy cat.", "reliability": "Unknown", "conditions": "", "value": "A (AU) C (US) Not tested but seems to be safe", "source": "Wikipedia"} -{"attribute": "Legal status", "reliability": "Unknown", "conditions": "", "value": "Unscheduled (AU) GSL (UK) OTC (US)", "source": "Wikipedia"} -{"attribute": "Routes", "reliability": "Unknown", "conditions": "", "value": "Oral, rectal, intravenous", "source": "Wikipedia"} -{"attribute": "Bioavailability", "reliability": "Unknown", "conditions": "", "value": "63-89%[1]:73", "source": "Wikipedia"} -{"attribute": "Protein binding", "reliability": "Unknown", "conditions": "", "value": "10-25%[2]", "source": "Wikipedia"} -{"attribute": "Metabolism", "reliability": "Unknown", "conditions": "", "value": "Predominantly in the liver[3]", "source": "Wikipedia"} -{"attribute": "Half-life", "reliability": "Unknown", "conditions": "", "value": "1\u20134 hours[3]", "source": "Wikipedia"} -{"attribute": "Excretion", "reliability": "Unknown", "conditions": "", "value": "Urine (85-90%)[3]", "source": "Wikipedia"} -{"attribute": "CAS number", "reliability": "Unknown", "conditions": "", "value": "103-90-2\u00a0Y", "source": "Wikipedia"} -{"attribute": "ATC code", "reliability": "Unknown", "conditions": "", "value": "N02BE01", "source": "Wikipedia"} -{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "CID 1983", "source": "Wikipedia"} -{"attribute": "DrugBank", "reliability": "Unknown", "conditions": "", "value": "DB00316", "source": "Wikipedia"} -{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "1906\u00a0Y", "source": "Wikipedia"} -{"attribute": "UNII", "reliability": "Unknown", "conditions": "", "value": "362O9ITL9D\u00a0Y", "source": "Wikipedia"} -{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "D00217\u00a0Y", "source": "Wikipedia"} -{"attribute": "ChEBI", "reliability": "Unknown", "conditions": "", "value": "CHEBI:46195\u00a0Y", "source": "Wikipedia"} -{"attribute": "ChEMBL", "reliability": "Unknown", "conditions": "", "value": "CHEMBL112\u00a0Y", "source": "Wikipedia"} -{"attribute": "PDB ligand ID", "reliability": "Unknown", "conditions": "", "value": "TYL (PDBe, RCSB PDB)", "source": "Wikipedia"} -{"attribute": "Formula", "reliability": "Unknown", "conditions": "", "value": "C8H9NO2\u00a0", "source": "Wikipedia"} -{"attribute": "Mol. mass", "reliability": "Unknown", "conditions": "", "value": "151.163 g/mol", "source": "Wikipedia"} -{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "1.263\u00a0g/cm\u00b3", "source": "Wikipedia"} -{"attribute": "Melt. point", "reliability": "Unknown", "conditions": "", "value": "169\u00a0\u00b0C (336\u00a0\u00b0F) [5][6]", "source": "Wikipedia"} -{"attribute": "Solubility in water", "reliability": "Unknown", "conditions": "", "value": "12.78[4]\u00a0mg/mL (20\u00a0\u00b0C)", "source": "Wikipedia"} -{"attribute": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)", "source": "NIST"} -{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "103-90-2", "source": "NIST"} -{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "151.1626", "source": "NIST"} -{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "C8H9NO2", "source": "NIST"} -{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "RZVAJINKPMORJF-UHFFFAOYSA-N", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "441.2 K", "source": "NIST"} -{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "441. K", "source": "NIST"} -{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "0.34\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "0.34", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 7.4", "value": "0.34", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.07", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 7.4", "value": "1.06", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "36.41", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 7.4", "value": "36.29", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "3", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "2", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "2", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "49.33 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Index of Refraction", "reliability": "Unknown", "conditions": "", "value": "1.619", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Molar Refractivity", "reliability": "Unknown", "conditions": "", "value": "42.4\u00b10.3 cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Molar Volume", "reliability": "Unknown", "conditions": "", "value": "120.9\u00b13.0 cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Polarizability", "reliability": "Unknown", "conditions": "", "value": "16.8\u00b10.5 10-24cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Surface Tension", "reliability": "Unknown", "conditions": "", "value": "52.8\u00b13.0 dyne/cm", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "1.3\u00b10.1 g/cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Flash Point", "reliability": "Unknown", "conditions": "", "value": "188.4\u00b123.2 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "66.2\u00b13.0 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Boiling Point", "reliability": "Unknown", "conditions": "760 mmHg", "value": "387.8\u00b125.0 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "0.0\u00b10.9 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "168-172 \u00b0C", "source": "SynQuest"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "169 \u00b0C", "source": "TCI"} -{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "169-172 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} -{"attribute": "Experimental LogP", "reliability": "Unknown", "conditions": "", "value": "0.339", "source": "Vitas-M"} -{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "1.293 g/mL", "source": "Alfa Aesar"} -{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "1.293 g/l", "source": "SynQuest"} -{"attribute": "Experimental Solubility", "reliability": "Unknown", "conditions": "", "value": "-1.03", "source": "Egon Willighagen"} -{"attribute": "Experimental Solubility", "reliability": "Unknown", "conditions": "", "value": "Soluble to 100 mM in ethanol and to 100 mM in DMSO", "source": "Tocris Bioscience"} From aeb7366161a889f6cd7de371d54bfe6cb80d55b7 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 11 Jun 2014 16:37:58 +0200 Subject: [PATCH 17/76] Changed path to config file --- GUI/{config.cfg => gui.cfg} | 0 GUI/gui.py | 3 +-- __init__.py | 2 +- 3 files changed, 2 insertions(+), 3 deletions(-) rename GUI/{config.cfg => gui.cfg} (100%) diff --git a/GUI/config.cfg b/GUI/gui.cfg similarity index 100% rename from GUI/config.cfg rename to GUI/gui.cfg diff --git a/GUI/gui.py b/GUI/gui.py index 5b07da7..726b8de 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -4,7 +4,6 @@ import tkMessageBox from fourmi import search from utils.sourceloader import SourceLoader - class ConfigImporter(): def __init__(self, filename): """Read the filename into the parser.""" @@ -29,7 +28,7 @@ class ConfigImporter(): class GUI(): def __init__(self): """Boots the window, configuration.""" - self.configurator = ConfigImporter('config.cfg') + self.configurator = ConfigImporter(['GUI/gui.cfg','gui.cfg']) self.finish_with_search = False self.values = {} self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) diff --git a/__init__.py b/__init__.py index 139597f..e4ae898 100644 --- a/__init__.py +++ b/__init__.py @@ -1,2 +1,2 @@ - +from GUI import gui From b0a51da18efd765d81586f6bcb344fb10bce2d4b Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 11 Jun 2014 17:05:26 +0200 Subject: [PATCH 18/76] gui now calls fourmi.search correctly --- GUI/gui.cfg | 4 ++-- GUI/gui.py | 9 +++++---- 2 files changed, 7 insertions(+), 6 deletions(-) diff --git a/GUI/gui.cfg b/GUI/gui.cfg index 3ce4882..97c7235 100644 --- a/GUI/gui.cfg +++ b/GUI/gui.cfg @@ -9,5 +9,5 @@ AlwaysParameters = Zero, Name # What filetype the output will be saved in # If just one, will be used without the possibility of selecting another -OutputTypes = jsonlines -#, json, csv, xml +OutputTypes = csv +#jsonlines, json, csv, xml diff --git a/GUI/gui.py b/GUI/gui.py index 726b8de..d7ee291 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -159,7 +159,7 @@ class GUI(): print self.values if self.values.get('all_attributes'): - attributes = "" + attributes = ".*" else: attribute_types = ['attributes', 'Common attributes', 'Always attributes'] attributes = ','.join([str(self.values.get(attribute)) for attribute in attribute_types]) @@ -171,13 +171,14 @@ class GUI(): '--format': self.values.get('output_type'), '--help': False, '--include': None, - '--log': None, - '--output': 'result.*format*', - '--verbose': False, + '--log': 'log.txt', + '--output': 'results.*format*', + '--verbose': True, '--version': False, '': self.values.get('substance'), 'list': False, 'search': True} + source_loader = SourceLoader() search(arguments, source_loader) From c0727a2ac7ba871594d9648858f3a7e3dd5489c7 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Thu, 12 Jun 2014 12:49:24 +0200 Subject: [PATCH 19/76] Added launcher in main folder --- gui_launcher.py | 4 ++++ 1 file changed, 4 insertions(+) create mode 100644 gui_launcher.py diff --git a/gui_launcher.py b/gui_launcher.py new file mode 100644 index 0000000..0dc698b --- /dev/null +++ b/gui_launcher.py @@ -0,0 +1,4 @@ +from GUI import gui + +gui_window = gui.GUI() +gui_window.run() From ad8e3d07cd6b56d2573556a382bd0bb3047b8685 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Thu, 12 Jun 2014 12:50:20 +0200 Subject: [PATCH 20/76] Added tests --- GUI/gui.py | 6 ++---- tests/test_gui.py | 14 ++++++++++---- 2 files changed, 12 insertions(+), 8 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index d7ee291..c7087fb 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -28,7 +28,7 @@ class ConfigImporter(): class GUI(): def __init__(self): """Boots the window, configuration.""" - self.configurator = ConfigImporter(['GUI/gui.cfg','gui.cfg']) + self.configurator = ConfigImporter('GUI/gui.cfg') self.finish_with_search = False self.values = {} self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) @@ -188,6 +188,4 @@ class GUI(): if self.finish_with_search: self.execute_search() else: - tkMessageBox.showinfo("Notice", "No search was executed!") - -GUI().run() \ No newline at end of file + tkMessageBox.showinfo("Notice", "No search was executed!") \ No newline at end of file diff --git a/tests/test_gui.py b/tests/test_gui.py index 00a537a..da6b470 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -12,8 +12,14 @@ class TestGUI(unittest.TestCase): test_gui.prepare_search() def test_no_configurations(self): - test_gui = gui.GUI() - #test_gui. - test_gui.run() - test_gui.prepare_search() + import os + config_name = 'gui.cfg' + with open(config_name) as config_file: + file_contents = config_file.read() + os.remove(config_name) + + test_gui = gui.GUI() + test_gui.finish_with_search = True + test_gui.run() + From a284a5f55828d1640f81db6752d40883cf4cf6af Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Thu, 12 Jun 2014 12:57:30 +0200 Subject: [PATCH 21/76] Imported fourmi via gui_launcher --- GUI/gui.py | 7 ++++--- gui_launcher.py | 3 ++- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index c7087fb..1eb5332 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -1,7 +1,6 @@ from Tkinter import * import tkMessageBox -from fourmi import search from utils.sourceloader import SourceLoader class ConfigImporter(): @@ -26,13 +25,15 @@ class ConfigImporter(): class GUI(): - def __init__(self): + def __init__(self, search): """Boots the window, configuration.""" self.configurator = ConfigImporter('GUI/gui.cfg') self.finish_with_search = False self.values = {} self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) self.required_variables = ['substance'] + self.search = search + def load_common_attributes(self): """Calls the configuration parser for common attributes.""" @@ -180,7 +181,7 @@ class GUI(): 'search': True} source_loader = SourceLoader() - search(arguments, source_loader) + self.search(arguments, source_loader) def run(self): """Starts the window and the search.""" diff --git a/gui_launcher.py b/gui_launcher.py index 0dc698b..734cb46 100644 --- a/gui_launcher.py +++ b/gui_launcher.py @@ -1,4 +1,5 @@ +from fourmi import search from GUI import gui -gui_window = gui.GUI() +gui_window = gui.GUI(search) gui_window.run() From 9436ccbbe2304298143135d11094a4bf7ac670b8 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Thu, 12 Jun 2014 13:38:06 +0200 Subject: [PATCH 22/76] Added another test --- GUI/gui.py | 2 +- tests/test_gui.py | 20 ++++++++++++-------- 2 files changed, 13 insertions(+), 9 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index 1eb5332..8f40560 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -30,7 +30,6 @@ class GUI(): self.configurator = ConfigImporter('GUI/gui.cfg') self.finish_with_search = False self.values = {} - self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) self.required_variables = ['substance'] self.search = search @@ -185,6 +184,7 @@ class GUI(): def run(self): """Starts the window and the search.""" + self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) self.window.mainloop() if self.finish_with_search: self.execute_search() diff --git a/tests/test_gui.py b/tests/test_gui.py index da6b470..afa6da9 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -7,19 +7,23 @@ class TestGUI(unittest.TestCase): pass def test_empty_attributes(self): - test_gui = gui.GUI() + test_gui = gui.GUI(None) + test_gui.configurator = gui.ConfigImporter('../GUI/gui.cfg') + test_gui.window.after(10, test_gui.window.destroy) test_gui.run() test_gui.prepare_search() def test_no_configurations(self): - import os - config_name = 'gui.cfg' - with open(config_name) as config_file: - file_contents = config_file.read() - os.remove(config_name) - - test_gui = gui.GUI() + test_gui = gui.GUI(None) + test_gui.configurator = gui.ConfigImporter(None) test_gui.finish_with_search = True + + test_gui.variables= {'substance':''} + test_gui.window.after(10, test_gui.prepare_search) + test_gui.window.after(10, test_gui.window.destroy) test_gui.run() + + + From 8cf48e6702461789c9923eb7b47aefac0871a5a3 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Thu, 12 Jun 2014 14:49:28 +0200 Subject: [PATCH 23/76] GUI more robust and tests work --- GUI/gui.py | 33 ++++++++++++++++++++------------- tests/test_gui.py | 25 ++++++++++++------------- 2 files changed, 32 insertions(+), 26 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index 8f40560..f0ba076 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -11,28 +11,37 @@ class ConfigImporter(): self.parser = ConfigParser.ConfigParser() self.parser.read(self.filename) + def load_common_attributes(self): """Loads common attributes from the initialized file.""" - return self.parser.get('GUI_Options', 'CommonParameters') + try: + return self.parser.get('GUI_Options', 'CommonParameters') + except: + return 'One, Two, Three' def load_output_types(self): """Loads output types from the initialized file.""" - return self.parser.get('GUI_Options', 'OutputTypes') + try: + return self.parser.get('GUI_Options', 'OutputTypes') + except: + return 'csv' def load_always_attributes(self): """Loads attributes that are always searched for from the initialized file.""" - return self.parser.get('GUI_Options', 'AlwaysParameters') - + try: + return self.parser.get('GUI_Options', 'AlwaysParameters') + except: + return 'Name, Weight' class GUI(): - def __init__(self, search): + def __init__(self, search, config_file='GUI/gui.cfg'): """Boots the window, configuration.""" - self.configurator = ConfigImporter('GUI/gui.cfg') + self.configurator = ConfigImporter(config_file) self.finish_with_search = False self.values = {} self.required_variables = ['substance'] self.search = search - + self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) def load_common_attributes(self): """Calls the configuration parser for common attributes.""" @@ -147,12 +156,12 @@ class GUI(): print "No known class, {}, {}".format(name, var) self.values = values - if all([i in values.keys() for i in self.required_variables]): + if all([values.get(i)!='' for i in self.required_variables]): self.finish_with_search = True self.window.destroy() else: self.finish_with_search = False - tkMessageBox.showinfo('Not all required information was entered!') + #tkMessageBox.showinfo('Not all required information was entered!') def execute_search(self): """Calls the Fourmi crawler with the values from the GUI""" @@ -184,9 +193,7 @@ class GUI(): def run(self): """Starts the window and the search.""" - self.window, self.variables = self.generate_window(self.load_common_attributes(), self.load_output_types()) self.window.mainloop() + print self.finish_with_search if self.finish_with_search: - self.execute_search() - else: - tkMessageBox.showinfo("Notice", "No search was executed!") \ No newline at end of file + self.execute_search() \ No newline at end of file diff --git a/tests/test_gui.py b/tests/test_gui.py index afa6da9..4a9ddd2 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -6,22 +6,21 @@ class TestGUI(unittest.TestCase): def setUp(self): pass + def test_empty_attributes(self): - test_gui = gui.GUI(None) - test_gui.configurator = gui.ConfigImporter('../GUI/gui.cfg') - test_gui.window.after(10, test_gui.window.destroy) - test_gui.run() - test_gui.prepare_search() + self.test_gui = gui.GUI(None, '../GUI/gui.cfg') + self.test_gui.window.after(9, self.test_gui.prepare_search) + self.test_gui.window.after(11, self.test_gui.window.destroy) + self.test_gui.run() + def test_no_configurations(self): - test_gui = gui.GUI(None) - test_gui.configurator = gui.ConfigImporter(None) - test_gui.finish_with_search = True - - test_gui.variables= {'substance':''} - test_gui.window.after(10, test_gui.prepare_search) - test_gui.window.after(10, test_gui.window.destroy) - test_gui.run() + self.test_gui = gui.GUI(None) + self.test_gui.configurator = gui.ConfigImporter('') + self.test_gui.finish_with_search = True + self.test_gui.window.after(9, self.test_gui.prepare_search) + self.test_gui.window.after(11, self.test_gui.window.destroy) + self.test_gui.run() From 534ca0dcea41979caea4f857e1c08321acc9999e Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Thu, 12 Jun 2014 15:05:59 +0200 Subject: [PATCH 24/76] Added imports to __init__'s --- __init__.py | 2 +- tests/__init__.py | 1 + utils/__init__.py | 1 + 3 files changed, 3 insertions(+), 1 deletion(-) diff --git a/__init__.py b/__init__.py index e4ae898..48a6b72 100644 --- a/__init__.py +++ b/__init__.py @@ -1,2 +1,2 @@ -from GUI import gui +import FourmiCrawler, GUI, tests, utils, fourmi, gui_launcher diff --git a/tests/__init__.py b/tests/__init__.py index 8b13789..d25a27f 100644 --- a/tests/__init__.py +++ b/tests/__init__.py @@ -1 +1,2 @@ +import test_configurator, test_gui, test_pipeline, test_sourceloader, test_spider diff --git a/utils/__init__.py b/utils/__init__.py index e69de29..a083716 100644 --- a/utils/__init__.py +++ b/utils/__init__.py @@ -0,0 +1 @@ +import configurator, sourceloader \ No newline at end of file From 7838ff2773adea97b24a3ecd906db9f1ea2902bf Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Thu, 12 Jun 2014 15:41:50 +0200 Subject: [PATCH 25/76] Number of small changes --- GUI/gui.py | 9 +++------ gui_launcher.py | 4 +++- tests/test_gui.py | 1 - 3 files changed, 6 insertions(+), 8 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index f0ba076..f2f0f41 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -1,7 +1,4 @@ from Tkinter import * -import tkMessageBox - -from utils.sourceloader import SourceLoader class ConfigImporter(): def __init__(self, filename): @@ -34,9 +31,10 @@ class ConfigImporter(): return 'Name, Weight' class GUI(): - def __init__(self, search, config_file='GUI/gui.cfg'): + def __init__(self, search, config_file='GUI/gui.cfg', sourceloader = None): """Boots the window, configuration.""" self.configurator = ConfigImporter(config_file) + self.sourceloader = sourceloader self.finish_with_search = False self.values = {} self.required_variables = ['substance'] @@ -188,8 +186,7 @@ class GUI(): 'list': False, 'search': True} - source_loader = SourceLoader() - self.search(arguments, source_loader) + self.search(arguments, self.sourceloader) def run(self): """Starts the window and the search.""" diff --git a/gui_launcher.py b/gui_launcher.py index 734cb46..bd356bd 100644 --- a/gui_launcher.py +++ b/gui_launcher.py @@ -1,5 +1,7 @@ from fourmi import search from GUI import gui +from utils.sourceloader import SourceLoader -gui_window = gui.GUI(search) + +gui_window = gui.GUI(search, sourceloader=SourceLoader()) gui_window.run() diff --git a/tests/test_gui.py b/tests/test_gui.py index 4a9ddd2..247b7a2 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -6,7 +6,6 @@ class TestGUI(unittest.TestCase): def setUp(self): pass - def test_empty_attributes(self): self.test_gui = gui.GUI(None, '../GUI/gui.cfg') self.test_gui.window.after(9, self.test_gui.prepare_search) From 1797ace7eee358bad43ab0bdd97899a113b09869 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Tue, 17 Jun 2014 14:11:50 +0200 Subject: [PATCH 26/76] Added file name option --- GUI/gui.cfg | 7 +++---- GUI/gui.py | 12 +++++++++++- 2 files changed, 14 insertions(+), 5 deletions(-) diff --git a/GUI/gui.cfg b/GUI/gui.cfg index 97c7235..b00c85d 100644 --- a/GUI/gui.cfg +++ b/GUI/gui.cfg @@ -2,12 +2,11 @@ # Personalize options in your User Interface # Commonly used parameters are listed in the GUI for easy selection -CommonParameters = One, Two, Three +CommonParameters = Weight, Polarity, Viscosity, Solubility, Name # Parameters that are always used in the search -AlwaysParameters = Zero, Name +AlwaysParameters = Name # What filetype the output will be saved in # If just one, will be used without the possibility of selecting another -OutputTypes = csv -#jsonlines, json, csv, xml +OutputTypes = csv, jsonlines, json, xml diff --git a/GUI/gui.py b/GUI/gui.py index f2f0f41..54b11dd 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -108,6 +108,16 @@ class GUI(): frame_all_attributes.pack() + frame_output_name = Frame(window) + output_name = StringVar() + output_name.set("results") + variables.update({'output_name': output_name}) + label_output_name = Label(frame_output_name, text="Output name:") + input_output_name = Entry(frame_output_name, font=("Helvetica", 12), width=25, textvariable=output_name) + frame_output_name.pack() + label_output_name.pack() + input_output_name.pack() + if output_types and len(output_types) == 1: output_type = StringVar() output_type.set(output_types[0]) @@ -117,7 +127,7 @@ class GUI(): output_type.set(output_types[0] if output_types and len(output_types) != 0 else "json") variables.update({"output_type": output_type}) frame_output_type = Frame(window) - label_output_type = Label(frame_output_type, text="Output: ") + label_output_type = Label(frame_output_type, text="Extension: ") if output_types and len(output_types) > 0: input_output_type = OptionMenu(frame_output_type, output_type, *output_types) else: From c41c4a755990d4d2a243b8b56c36069eeef737cb Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Tue, 17 Jun 2014 14:16:25 +0200 Subject: [PATCH 27/76] Changed Package to Folder --- __init__.py | 2 -- 1 file changed, 2 deletions(-) delete mode 100644 __init__.py diff --git a/__init__.py b/__init__.py deleted file mode 100644 index 48a6b72..0000000 --- a/__init__.py +++ /dev/null @@ -1,2 +0,0 @@ -import FourmiCrawler, GUI, tests, utils, fourmi, gui_launcher - From 4a7148facea254341bd577ba5580503b30d10707 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Tue, 17 Jun 2014 14:24:24 +0200 Subject: [PATCH 28/76] Output name now passed to crawler --- GUI/gui.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/GUI/gui.py b/GUI/gui.py index 54b11dd..f020fb3 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -189,7 +189,7 @@ class GUI(): '--help': False, '--include': None, '--log': 'log.txt', - '--output': 'results.*format*', + '--output': '{}.{}'.format(self.values.get('output_name'), self.values.get('output_type')), '--verbose': True, '--version': False, '': self.values.get('substance'), From 492002c77d707bc0d3dea59101b4020eb1c6fc55 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Tue, 17 Jun 2014 14:46:32 +0200 Subject: [PATCH 29/76] Added file to hopefully stop Travis bug --- travis.yml | 3 +++ 1 file changed, 3 insertions(+) create mode 100644 travis.yml diff --git a/travis.yml b/travis.yml new file mode 100644 index 0000000..9f99fe9 --- /dev/null +++ b/travis.yml @@ -0,0 +1,3 @@ +before_install: + - "export DISPLAY=:99.0" + - "sh -e /etc/init.d/xvfb start" \ No newline at end of file From 67fb01516fee3723924b0c83ace819694c58dd6e Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Tue, 17 Jun 2014 16:57:26 +0200 Subject: [PATCH 30/76] Updated travis.yml to allow GUI tests --- .travis.yml | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index 24c5dc5..e7cd484 100644 --- a/.travis.yml +++ b/.travis.yml @@ -3,6 +3,10 @@ language: python python: 2.7 +before_install: + - "export DISPLAY=:99.0" + - "sh -e /etc/init.d/xvfb start" + # command to install dependencies, e.g. pip install -r requirements.txt --use-mirrors install: - pip install Scrapy docopt @@ -16,4 +20,4 @@ notifications: slack: descartes2:6sgCzx3PvrO9IIMwKxj12dDM after_success: - coveralls --verbose \ No newline at end of file + coveralls --verbose From 88a1390de8c7bf206d81495a7fea858dad3483b6 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Tue, 17 Jun 2014 17:09:49 +0200 Subject: [PATCH 31/76] Added asserts to the tests --- tests/test_gui.py | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/tests/test_gui.py b/tests/test_gui.py index 247b7a2..02d0025 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -12,6 +12,12 @@ class TestGUI(unittest.TestCase): self.test_gui.window.after(11, self.test_gui.window.destroy) self.test_gui.run() + output_type = self.test_gui.configurator.load_output_types().split(',')[0] + + self.assertEqual(self.test_gui.values.get('substance'), '') + self.assertEqual(self.test_gui.values.get('output_type'), output_type) + self.assertEqual(self.test_gui.values.get('output_name'), 'results') + def test_no_configurations(self): self.test_gui = gui.GUI(None) @@ -21,7 +27,6 @@ class TestGUI(unittest.TestCase): self.test_gui.window.after(11, self.test_gui.window.destroy) self.test_gui.run() - - - - + self.assertEqual(self.test_gui.values.get('substance'), '') + self.assertEqual(self.test_gui.values.get('output_type'), 'csv') + self.assertEqual(self.test_gui.values.get('output_name'), 'results') \ No newline at end of file From d657f9420fe6b8348312b968af53d83a79b6a42e Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 17 Jun 2014 20:55:28 +0200 Subject: [PATCH 32/76] added absolute path to reading sources.cfg --- utils/configurator.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/utils/configurator.py b/utils/configurator.py index 62987c6..b443529 100644 --- a/utils/configurator.py +++ b/utils/configurator.py @@ -1,7 +1,7 @@ import ConfigParser from scrapy.utils.project import get_project_settings - +import os class Configurator: """ @@ -66,8 +66,11 @@ class Configurator: variables for sources :return a ConfigParser object of sources.cfg """ + current_dir = os.path.dirname(os.path.abspath(__file__)) + config_path = current_dir + '\..\sources.cfg' + # [TODO]: location of sources.cfg should be softcoded eventually config = ConfigParser.ConfigParser() - config.read('sources.cfg') # [TODO]: should be softcoded eventually + config.read(config_path) return config @staticmethod From 3ac2a8c16280db7a4ddb00aa988e13b6274427b8 Mon Sep 17 00:00:00 2001 From: RTB Date: Tue, 17 Jun 2014 20:55:44 +0200 Subject: [PATCH 33/76] sample sources.cfg --- sources.cfg.sample | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) create mode 100644 sources.cfg.sample diff --git a/sources.cfg.sample b/sources.cfg.sample new file mode 100644 index 0000000..a94053c --- /dev/null +++ b/sources.cfg.sample @@ -0,0 +1,19 @@ +[DEFAULT] +reliability = Unknown + +#For each source listed in FourmiCrawler/sources there should be a section +#named exactly as the filename in here. If not present, the DEFAULT value is +#used for reliability of that source. + +[ChemSpider] +reliability = High +#token=Paste ChemSpider API token here and remove the hashtag + +[NIST] +reliability = High + +[WikipediaParser] +reliability = Medium + +[PubChem] +reliability = High From b71d22b0edee7ad57c82274db5e22f17e235bca6 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 21:42:40 +0200 Subject: [PATCH 34/76] This config file is just a sample --- GUI/{gui.cfg => gui.cfg.sample} | 0 tests/test_gui.py | 2 +- 2 files changed, 1 insertion(+), 1 deletion(-) rename GUI/{gui.cfg => gui.cfg.sample} (100%) diff --git a/GUI/gui.cfg b/GUI/gui.cfg.sample similarity index 100% rename from GUI/gui.cfg rename to GUI/gui.cfg.sample diff --git a/tests/test_gui.py b/tests/test_gui.py index 02d0025..cdd903b 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -7,7 +7,7 @@ class TestGUI(unittest.TestCase): pass def test_empty_attributes(self): - self.test_gui = gui.GUI(None, '../GUI/gui.cfg') + self.test_gui = gui.GUI(None, '../GUI/gui.cfg.sample') self.test_gui.window.after(9, self.test_gui.prepare_search) self.test_gui.window.after(11, self.test_gui.window.destroy) self.test_gui.run() From 8ded75d966ed1e1747f5895dc63ae396effcaed0 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 21:43:53 +0200 Subject: [PATCH 35/76] Ignore gui config file --- .gitignore | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.gitignore b/.gitignore index 14c4e72..509379f 100644 --- a/.gitignore +++ b/.gitignore @@ -6,6 +6,8 @@ #may contain authentication information sources.cfg +#Another of our config files +GUI/gui.cfg #THINGS WE WOULD NEVER EVER WANT! #ignore thumbnails created by windows From 65f39b11ba0f6d82dcd29b339a900b8bf9603c46 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 21:44:58 +0200 Subject: [PATCH 36/76] Add the GUI folder in converage --- .travis.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index e7cd484..d01fbbd 100644 --- a/.travis.yml +++ b/.travis.yml @@ -14,7 +14,7 @@ install: # command to run tests, e.g. python setup.py test script: - - nosetests --with-coverage --cover-package=FourmiCrawler,utils tests + - nosetests --with-coverage --cover-package=FourmiCrawler,utils,GUI tests notifications: slack: descartes2:6sgCzx3PvrO9IIMwKxj12dDM From 934c668c010b21b01db3b1fa9aac26b04971379a Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 21:48:37 +0200 Subject: [PATCH 37/76] The path to the config should be absolute by default --- GUI/gui.py | 5 ++++- tests/test_gui.py | 2 +- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index f020fb3..466ef98 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -31,8 +31,11 @@ class ConfigImporter(): return 'Name, Weight' class GUI(): - def __init__(self, search, config_file='GUI/gui.cfg', sourceloader = None): + def __init__(self, search, config_file='GUI/gui.cfg', sourceloader = None, in_source=True): """Boots the window, configuration.""" + if in_source: + current_dir = os.path.dirname(os.path.abspath(__file__)) + config_file = current_dir + '/' + config_file self.configurator = ConfigImporter(config_file) self.sourceloader = sourceloader self.finish_with_search = False diff --git a/tests/test_gui.py b/tests/test_gui.py index cdd903b..cfb47b3 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -7,7 +7,7 @@ class TestGUI(unittest.TestCase): pass def test_empty_attributes(self): - self.test_gui = gui.GUI(None, '../GUI/gui.cfg.sample') + self.test_gui = gui.GUI(None, '../GUI/gui.cfg.sample', in_source=False) self.test_gui.window.after(9, self.test_gui.prepare_search) self.test_gui.window.after(11, self.test_gui.window.destroy) self.test_gui.run() From 02f226a8f8697062062a68c2f84899fc748ea322 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 21:53:37 +0200 Subject: [PATCH 38/76] PubChem was added --- README.md | 1 - 1 file changed, 1 deletion(-) diff --git a/README.md b/README.md index f09f77c..a661409 100644 --- a/README.md +++ b/README.md @@ -48,7 +48,6 @@ __Main goals:__ - Build an graphical user interface(GUI) as alternative for the command line interface(CLI). (Assignee: Harmen) - Compiling the source into an windows executable. (Assignee: Bas) -- Create an module to gather data from PubChem. (Assignee: Nout) __Side goals:__ From 30c7b5fbf8827f25b715c69c99d6c6818f02ed7d Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 21:54:08 +0200 Subject: [PATCH 39/76] Gammar error --- fourmi.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/fourmi.py b/fourmi.py index 9408818..c7d2d4d 100755 --- a/fourmi.py +++ b/fourmi.py @@ -1,6 +1,6 @@ #!/usr/bin/env python """ -Fourmi, a web scraper build to search specific information for a given compound (and it's pseudonyms). +Fourmi, a web scraper build to search specific information for a given compound (and its pseudonyms). Usage: fourmi search From d0d0f9f72d113076e6b188a2c3b7342f30ae4115 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 22:11:22 +0200 Subject: [PATCH 40/76] GUI as the default command without arguments --- GUI/gui.py | 1 + fourmi.py | 9 +++++++-- gui_launcher.py | 7 ------- 3 files changed, 8 insertions(+), 9 deletions(-) delete mode 100644 gui_launcher.py diff --git a/GUI/gui.py b/GUI/gui.py index 466ef98..9b16cef 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -1,4 +1,5 @@ from Tkinter import * +import os class ConfigImporter(): def __init__(self, filename): diff --git a/fourmi.py b/fourmi.py index e6d7e9a..e6ddf12 100755 --- a/fourmi.py +++ b/fourmi.py @@ -3,6 +3,7 @@ Fourmi, a web scraper build to search specific information for a given compound (and it's pseudonyms). Usage: + fourmi fourmi search fourmi [options] search fourmi [options] [--include= | --exclude=] search @@ -24,14 +25,15 @@ Options: """ from twisted.internet import reactor + from scrapy.crawler import Crawler -from scrapy import log, signals -from scrapy.utils.project import get_project_settings +from scrapy import signals import docopt from FourmiCrawler.spider import FourmiSpider from utils.configurator import Configurator from utils.sourceloader import SourceLoader +from GUI import gui def setup_crawler(compound, settings, source_loader, attributes): @@ -79,3 +81,6 @@ if __name__ == '__main__': elif arguments["list"]: print "-== Available Sources ==-" print str(loader) + else: + gui_window = gui.GUI(search, sourceloader=SourceLoader()) + gui_window.run() diff --git a/gui_launcher.py b/gui_launcher.py deleted file mode 100644 index bd356bd..0000000 --- a/gui_launcher.py +++ /dev/null @@ -1,7 +0,0 @@ -from fourmi import search -from GUI import gui -from utils.sourceloader import SourceLoader - - -gui_window = gui.GUI(search, sourceloader=SourceLoader()) -gui_window.run() From f81addc2f047daef4c9ddc76dbc36c79c2902824 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 23:34:52 +0200 Subject: [PATCH 41/76] ConfigImporter in it's own file --- GUI/configImporter.py | 30 ++++++++++++++++++++++++++++++ GUI/gui.py | 33 +++------------------------------ 2 files changed, 33 insertions(+), 30 deletions(-) create mode 100644 GUI/configImporter.py diff --git a/GUI/configImporter.py b/GUI/configImporter.py new file mode 100644 index 0000000..622cf1b --- /dev/null +++ b/GUI/configImporter.py @@ -0,0 +1,30 @@ +import ConfigParser + + +class ConfigImporter(): + def __init__(self, filename): + """Read the filename into the parser.""" + self.filename = filename + self.parser = ConfigParser.ConfigParser() + self.parser.read(self.filename) + + def load_common_attributes(self): + """Loads common attributes from the initialized file.""" + try: + return self.parser.get('GUI_Options', 'CommonParameters') + except: + return 'One, Two, Three' + + def load_output_types(self): + """Loads output types from the initialized file.""" + try: + return self.parser.get('GUI_Options', 'OutputTypes') + except: + return 'csv' + + def load_always_attributes(self): + """Loads attributes that are always searched for from the initialized file.""" + try: + return self.parser.get('GUI_Options', 'AlwaysParameters') + except: + return 'Name, Weight' diff --git a/GUI/gui.py b/GUI/gui.py index 9b16cef..6e71bd1 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -1,38 +1,11 @@ from Tkinter import * import os -class ConfigImporter(): - def __init__(self, filename): - """Read the filename into the parser.""" - import ConfigParser - self.filename = filename - self.parser = ConfigParser.ConfigParser() - self.parser.read(self.filename) +from configImporter import * - def load_common_attributes(self): - """Loads common attributes from the initialized file.""" - try: - return self.parser.get('GUI_Options', 'CommonParameters') - except: - return 'One, Two, Three' - - def load_output_types(self): - """Loads output types from the initialized file.""" - try: - return self.parser.get('GUI_Options', 'OutputTypes') - except: - return 'csv' - - def load_always_attributes(self): - """Loads attributes that are always searched for from the initialized file.""" - try: - return self.parser.get('GUI_Options', 'AlwaysParameters') - except: - return 'Name, Weight' - class GUI(): - def __init__(self, search, config_file='GUI/gui.cfg', sourceloader = None, in_source=True): + def __init__(self, search, config_file='GUI/gui.cfg', sourceloader=None, in_source=True): """Boots the window, configuration.""" if in_source: current_dir = os.path.dirname(os.path.abspath(__file__)) @@ -168,7 +141,7 @@ class GUI(): print "No known class, {}, {}".format(name, var) self.values = values - if all([values.get(i)!='' for i in self.required_variables]): + if all([values.get(i) != '' for i in self.required_variables]): self.finish_with_search = True self.window.destroy() else: From d8841b2f286651842a6b3090bfaad7c6350ac6e4 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Wed, 18 Jun 2014 00:10:42 +0200 Subject: [PATCH 42/76] Added the changes so far into the changelog --- Changelog.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/Changelog.md b/Changelog.md index b1885f6..8957eee 100644 --- a/Changelog.md +++ b/Changelog.md @@ -1,3 +1,7 @@ +### v0.6.0 +- FIX: Using absolute path for configuration files +- DEV: General Code cleanup in documentation + ### v0.5.3 - FIX: It is now again possible to use both verbose and the source inclusion/exclusion options - FIX: Logging is now "actually" disabled if not using the verbose option. From e015cc96a0240f976387d2323ee42ec3acae042a Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 18 Jun 2014 07:23:10 +0200 Subject: [PATCH 43/76] Last night's fiddling around --- GUI/gui.py | 1 + 1 file changed, 1 insertion(+) diff --git a/GUI/gui.py b/GUI/gui.py index 466ef98..9b16cef 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -1,4 +1,5 @@ from Tkinter import * +import os class ConfigImporter(): def __init__(self, filename): From b3a17920284bb7d8e0fe505f0fc6428b7622eded Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 18 Jun 2014 08:16:28 +0200 Subject: [PATCH 44/76] Moved gui config file to main package --- GUI/gui.py | 60 ++++++++++++++----------- GUI/gui.cfg.sample => configuration.cfg | 0 tests/test_gui.py | 2 +- 3 files changed, 36 insertions(+), 26 deletions(-) rename GUI/gui.cfg.sample => configuration.cfg (100%) diff --git a/GUI/gui.py b/GUI/gui.py index 6e71bd1..bdc36ef 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -5,7 +5,7 @@ from configImporter import * class GUI(): - def __init__(self, search, config_file='GUI/gui.cfg', sourceloader=None, in_source=True): + def __init__(self, search, config_file='configuration.cfg', sourceloader=None, in_source=True): """Boots the window, configuration.""" if in_source: current_dir = os.path.dirname(os.path.abspath(__file__)) @@ -49,7 +49,6 @@ class GUI(): frame_all_attributes = Frame(window) frame_selecting_attributes = Frame(frame_all_attributes) - frame_new_attributes = Frame(frame_selecting_attributes) label_new_attributes = Label(frame_new_attributes, text="Parameters: ") input_new_attributes = Text(frame_new_attributes, font=("Helvetica", 8), width=25, height=7, padx=5, pady=5) @@ -71,27 +70,23 @@ class GUI(): label_common_attributes.pack(side=TOP) input_common_attributes.pack(side=LEFT) scrollbar_common_attributes.pack(side=RIGHT, fill=Y) - frame_selecting_attributes.pack() - frame_checkbox_attributes = Frame(frame_all_attributes) - variable_all_attributes = BooleanVar() - variable_all_attributes.set(False) - input_all_attributes = Checkbutton(frame_checkbox_attributes, text="Search ALL parameters", - variable=variable_all_attributes) - variables.update({"all_attributes": variable_all_attributes}) - frame_checkbox_attributes.pack(side=BOTTOM) - input_all_attributes.pack() + frame_last = Frame(window) + search_button = Button(frame_last, text="Start search", command=self.prepare_search) + cancel_button = Button(frame_last, text="Cancel", command=window.destroy) + frame_last.pack(side=BOTTOM) + search_button.pack(side=LEFT) + cancel_button.pack(side=RIGHT) - frame_all_attributes.pack() - - frame_output_name = Frame(window) + frame_name = Frame(window) + frame_output_name = Frame(frame_name) output_name = StringVar() output_name.set("results") variables.update({'output_name': output_name}) label_output_name = Label(frame_output_name, text="Output name:") input_output_name = Entry(frame_output_name, font=("Helvetica", 12), width=25, textvariable=output_name) - frame_output_name.pack() + frame_output_name.pack(side=LEFT) label_output_name.pack() input_output_name.pack() @@ -101,24 +96,39 @@ class GUI(): variables.update({"output_type": output_type}) else: output_type = StringVar() - output_type.set(output_types[0] if output_types and len(output_types) != 0 else "json") + output_type.set(output_types[0] if output_types and len(output_types) != 0 else "csv") variables.update({"output_type": output_type}) - frame_output_type = Frame(window) + frame_output_type = Frame(frame_name) label_output_type = Label(frame_output_type, text="Extension: ") if output_types and len(output_types) > 0: input_output_type = OptionMenu(frame_output_type, output_type, *output_types) else: - input_output_type = Label(frame_output_type, text="No output types in config file\nSelecting json") - frame_output_type.pack() + input_output_type = Label(frame_output_type, text="No output types in config file\nSelecting csv") + frame_output_type.pack(side=RIGHT) label_output_type.pack() input_output_type.pack() + frame_name.pack(side=BOTTOM) - frame_last = Frame(window) - search_button = Button(frame_last, text="Start search", command=self.prepare_search) - cancel_button = Button(frame_last, text="Cancel", command=window.destroy) - frame_last.pack(side=BOTTOM) - search_button.pack(side=LEFT) - cancel_button.pack(side=RIGHT) + + frame_checkboxes = Frame(window) + frame_checkbox_attributes = Frame(frame_checkboxes) + variable_all_attributes = BooleanVar() + variable_all_attributes.set(False) + input_all_attributes = Checkbutton(frame_checkbox_attributes, text="Search ALL parameters", + variable=variable_all_attributes) + variables.update({"all_attributes": variable_all_attributes}) + frame_checkbox_attributes.pack(side=LEFT) + input_all_attributes.pack() + + frame_logging = Frame(frame_checkboxes) + variable_logging = BooleanVar() + variable_logging.set(False) + input_logging = Checkbutton(frame_logging, text="Verbose logging", variable=variable_logging) + variables.update({'logging':variable_logging}) + frame_logging.pack(side=RIGHT) + frame_checkboxes.pack(side=BOTTOM) + input_logging.pack() + frame_all_attributes.pack() return window, variables diff --git a/GUI/gui.cfg.sample b/configuration.cfg similarity index 100% rename from GUI/gui.cfg.sample rename to configuration.cfg diff --git a/tests/test_gui.py b/tests/test_gui.py index cfb47b3..6e571a7 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -7,7 +7,7 @@ class TestGUI(unittest.TestCase): pass def test_empty_attributes(self): - self.test_gui = gui.GUI(None, '../GUI/gui.cfg.sample', in_source=False) + self.test_gui = gui.GUI(None, '../GUI/configuration.cfg', in_source=False) self.test_gui.window.after(9, self.test_gui.prepare_search) self.test_gui.window.after(11, self.test_gui.window.destroy) self.test_gui.run() From 3dfa75991bf1a89e9d7348d275e1bdc6718f356a Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 18 Jun 2014 09:56:01 +0200 Subject: [PATCH 45/76] Changed references to configuration file --- GUI/gui.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index bdc36ef..fcbb967 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -7,9 +7,9 @@ from configImporter import * class GUI(): def __init__(self, search, config_file='configuration.cfg', sourceloader=None, in_source=True): """Boots the window, configuration.""" - if in_source: + if not in_source: current_dir = os.path.dirname(os.path.abspath(__file__)) - config_file = current_dir + '/' + config_file + config_file = current_dir + '../' + config_file self.configurator = ConfigImporter(config_file) self.sourceloader = sourceloader self.finish_with_search = False From 5fbbb26c00a7de9b5204537f437f808ad4eaac1e Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 18 Jun 2014 09:58:22 +0200 Subject: [PATCH 46/76] GUI_Options -> GUI --- GUI/configImporter.py | 6 +++--- configuration.cfg | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/GUI/configImporter.py b/GUI/configImporter.py index 622cf1b..e241a3e 100644 --- a/GUI/configImporter.py +++ b/GUI/configImporter.py @@ -11,20 +11,20 @@ class ConfigImporter(): def load_common_attributes(self): """Loads common attributes from the initialized file.""" try: - return self.parser.get('GUI_Options', 'CommonParameters') + return self.parser.get('GUI', 'CommonParameters') except: return 'One, Two, Three' def load_output_types(self): """Loads output types from the initialized file.""" try: - return self.parser.get('GUI_Options', 'OutputTypes') + return self.parser.get('GUI', 'OutputTypes') except: return 'csv' def load_always_attributes(self): """Loads attributes that are always searched for from the initialized file.""" try: - return self.parser.get('GUI_Options', 'AlwaysParameters') + return self.parser.get('GUI', 'AlwaysParameters') except: return 'Name, Weight' diff --git a/configuration.cfg b/configuration.cfg index b00c85d..4d44a1f 100644 --- a/configuration.cfg +++ b/configuration.cfg @@ -1,4 +1,4 @@ -[GUI_Options] +[GUI] # Personalize options in your User Interface # Commonly used parameters are listed in the GUI for easy selection From d6f5ed741a5f19e2c7c5905f980343c7e5acc33f Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 18 Jun 2014 10:20:27 +0200 Subject: [PATCH 47/76] Updated docopt argument call from gui to include -v --- GUI/gui.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/GUI/gui.py b/GUI/gui.py index fcbb967..ef1b698 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -177,7 +177,7 @@ class GUI(): '--include': None, '--log': 'log.txt', '--output': '{}.{}'.format(self.values.get('output_name'), self.values.get('output_type')), - '--verbose': True, + '-v': self.values.get('logging'), '--version': False, '': self.values.get('substance'), 'list': False, From 442ff9140eb541ba28a8028a36a24b02f67b96a6 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 18 Jun 2014 10:37:00 +0200 Subject: [PATCH 48/76] Changed GUI logging --- GUI/gui.py | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index ef1b698..393a466 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -122,8 +122,9 @@ class GUI(): frame_logging = Frame(frame_checkboxes) variable_logging = BooleanVar() - variable_logging.set(False) - input_logging = Checkbutton(frame_logging, text="Verbose logging", variable=variable_logging) + variable_logging.set(True) + input_logging = Checkbutton(frame_logging, text="Verbose logging", + variable=variable_logging, onvalue=False, offvalue=True) variables.update({'logging':variable_logging}) frame_logging.pack(side=RIGHT) frame_checkboxes.pack(side=BOTTOM) @@ -160,16 +161,12 @@ class GUI(): def execute_search(self): """Calls the Fourmi crawler with the values from the GUI""" - print self.values - if self.values.get('all_attributes'): attributes = ".*" else: attribute_types = ['attributes', 'Common attributes', 'Always attributes'] attributes = ','.join([str(self.values.get(attribute)) for attribute in attribute_types]) - print attributes - arguments = {'--attributes': attributes, '--exclude': None, '--format': self.values.get('output_type'), @@ -188,6 +185,5 @@ class GUI(): def run(self): """Starts the window and the search.""" self.window.mainloop() - print self.finish_with_search if self.finish_with_search: self.execute_search() \ No newline at end of file From 2adb6198881ee701398a835ed1fdd02bdd5f61a5 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 18 Jun 2014 10:48:31 +0200 Subject: [PATCH 49/76] GUI verbosity settings tested --- GUI/gui.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index 393a466..a0b169e 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -113,7 +113,7 @@ class GUI(): frame_checkboxes = Frame(window) frame_checkbox_attributes = Frame(frame_checkboxes) variable_all_attributes = BooleanVar() - variable_all_attributes.set(False) + variable_all_attributes.set(True) input_all_attributes = Checkbutton(frame_checkbox_attributes, text="Search ALL parameters", variable=variable_all_attributes) variables.update({"all_attributes": variable_all_attributes}) @@ -122,9 +122,8 @@ class GUI(): frame_logging = Frame(frame_checkboxes) variable_logging = BooleanVar() - variable_logging.set(True) - input_logging = Checkbutton(frame_logging, text="Verbose logging", - variable=variable_logging, onvalue=False, offvalue=True) + variable_logging.set(False) + input_logging = Checkbutton(frame_logging, text="Verbose logging", variable=variable_logging) variables.update({'logging':variable_logging}) frame_logging.pack(side=RIGHT) frame_checkboxes.pack(side=BOTTOM) @@ -174,7 +173,7 @@ class GUI(): '--include': None, '--log': 'log.txt', '--output': '{}.{}'.format(self.values.get('output_name'), self.values.get('output_type')), - '-v': self.values.get('logging'), + '-v': 0 if self.values.get('logging') else 3, '--version': False, '': self.values.get('substance'), 'list': False, From 2cefcfdb133402f16f38ac9548e69e50e7cc3175 Mon Sep 17 00:00:00 2001 From: RTB Date: Thu, 19 Jun 2014 12:46:09 +0200 Subject: [PATCH 50/76] made parse_searchrequest function to parse search page and modified new_compound_request accordingly --- FourmiCrawler/sources/PubChem.py | 37 +++++++++++++++++++++++++++++++- 1 file changed, 36 insertions(+), 1 deletion(-) diff --git a/FourmiCrawler/sources/PubChem.py b/FourmiCrawler/sources/PubChem.py index fc8250b..08f8347 100644 --- a/FourmiCrawler/sources/PubChem.py +++ b/FourmiCrawler/sources/PubChem.py @@ -106,6 +106,41 @@ class PubChem(Source): return requests + def parse_searchrequest(self, response): + """ + This function parses the response to the new_compound_request Request + :param response: the Response object to be parsed + :return: A Request for the compound page or what self.parse returns in + case the search request forwarded to the compound page + """ + + #check if pubchem forwarded straight to compound page + m = re.match(self.website_pubchem, response.url) + if m: + log.msg('PubChem search forwarded to compound page', + level=log.DEBUG) + return self.parse(response) + + sel = Selector(response) + + results = sel.xpath('//div[@class="rsltcont"]') + if results: + url = results[0].xpath('div/p/a[1]/@href') + else: + log.msg('PubChem search found nothing or xpath failed', + level=log.DEBUG) + return None + + if url: + url = 'http:' + ''.join(url[0].extract()) + log.msg('PubChem compound page: %s' % url, level=log.DEBUG) + else: + log.msg('PubChem search found results, but no url in first result', + level=log.DEBUG) + return None + + return Request(url=url, callback=self.parse) def new_compound_request(self, compound): - return Request(url=self.website_www[:-1] + self.search % compound, callback=self.parse) + return Request(url=self.website_www[:-1] + self.search % compound, + callback=self.parse_searchrequest) From 1fb8450367e2cb8640f0c7c4a3eb069be09330ec Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Thu, 19 Jun 2014 21:05:17 +0200 Subject: [PATCH 51/76] The cool folder seperators! --- utils/configurator.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/utils/configurator.py b/utils/configurator.py index b443529..358adc7 100644 --- a/utils/configurator.py +++ b/utils/configurator.py @@ -1,7 +1,7 @@ import ConfigParser +import os from scrapy.utils.project import get_project_settings -import os class Configurator: """ @@ -67,7 +67,7 @@ class Configurator: :return a ConfigParser object of sources.cfg """ current_dir = os.path.dirname(os.path.abspath(__file__)) - config_path = current_dir + '\..\sources.cfg' + config_path = current_dir + '/../sources.cfg' # [TODO]: location of sources.cfg should be softcoded eventually config = ConfigParser.ConfigParser() config.read(config_path) From 576683dcd0376440c04f483b820aeb7762dade27 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Thu, 19 Jun 2014 22:01:35 +0200 Subject: [PATCH 52/76] These regular expressions where all wrong --- FourmiCrawler/sources/ChemSpider.py | 7 ++++--- FourmiCrawler/sources/NIST.py | 4 ++-- FourmiCrawler/sources/PubChem.py | 12 +++++++----- FourmiCrawler/sources/WikipediaParser.py | 4 ++-- FourmiCrawler/sources/source.py | 4 ++-- 5 files changed, 17 insertions(+), 14 deletions(-) diff --git a/FourmiCrawler/sources/ChemSpider.py b/FourmiCrawler/sources/ChemSpider.py index 5920b85..23b25fe 100644 --- a/FourmiCrawler/sources/ChemSpider.py +++ b/FourmiCrawler/sources/ChemSpider.py @@ -1,3 +1,5 @@ +import re + from scrapy import log from scrapy.http import Request from scrapy.selector import Selector @@ -5,7 +7,6 @@ from scrapy.selector import Selector from source import Source from FourmiCrawler.items import Result -import re # [TODO] - Maybe clean up usage of '.extract()[0]', because of possible IndexError exception. @@ -18,7 +19,7 @@ class ChemSpider(Source): somewhere. """ - website = 'http://www.chemspider.com/*' + website = 'http://www\.chemspider\.com/.*' search = 'Search.asmx/SimpleSearch?query=%s&token=' structure = 'Chemical-Structure.%s.html' @@ -292,6 +293,6 @@ class ChemSpider(Source): """ if compound in self.ignore_list or self.cfg['token'] == '': return None - searchurl = self.website[:-1] + self.search % compound + searchurl = self.website[:-2] + self.search % compound log.msg('chemspider compound', level=log.DEBUG) return Request(url=searchurl, callback=self.parse_searchrequest) diff --git a/FourmiCrawler/sources/NIST.py b/FourmiCrawler/sources/NIST.py index c136b80..904df80 100644 --- a/FourmiCrawler/sources/NIST.py +++ b/FourmiCrawler/sources/NIST.py @@ -18,7 +18,7 @@ class NIST(Source): This plugin manages searching for a chemical on the NIST website and parsing the resulting page if the chemical exists on NIST. """ - website = "http://webbook.nist.gov/*" + website = "http://webbook\.nist\.gov/.*" search = 'cgi/cbook.cgi?Name=%s&Units=SI&cTP=on' @@ -329,5 +329,5 @@ class NIST(Source): """ if compound not in self.ignore_list: self.ignore_list.update(compound) - return Request(url=self.website[:-1] + self.search % compound, + return Request(url=self.website[:-2] + self.search % compound, callback=self.parse) diff --git a/FourmiCrawler/sources/PubChem.py b/FourmiCrawler/sources/PubChem.py index 08f8347..521b02d 100644 --- a/FourmiCrawler/sources/PubChem.py +++ b/FourmiCrawler/sources/PubChem.py @@ -1,9 +1,11 @@ +import re + from scrapy.http import Request from scrapy import log -from source import Source from scrapy.selector import Selector + +from source import Source from FourmiCrawler.items import Result -import re class PubChem(Source): @@ -14,9 +16,9 @@ class PubChem(Source): """ #PubChem has its data on compound name, properties and their values on different html pages, so different URLs used - website = 'https://*.ncbi.nlm.nih.gov/*' - website_www = 'https://www.ncbi.nlm.nih.gov/*' - website_pubchem = 'https://pubchem.ncbi.nlm.nih.gov/*' + website = 'https://.*\.ncbi\.nlm\.nih\.gov/.*' + website_www = 'https://www.ncbi.nlm.nih.gov/.*' + website_pubchem = 'https://pubchem.ncbi.nlm.nih.gov/.*' search = 'pccompound?term=%s' data_url = 'toc/summary_toc.cgi?tocid=27&cid=%s' diff --git a/FourmiCrawler/sources/WikipediaParser.py b/FourmiCrawler/sources/WikipediaParser.py index 401698c..385311c 100644 --- a/FourmiCrawler/sources/WikipediaParser.py +++ b/FourmiCrawler/sources/WikipediaParser.py @@ -15,7 +15,7 @@ class WikipediaParser(Source): It also returns requests with other external sources which contain information on parsed subject. """ - website = "http://en.wikipedia.org/wiki/*" + website = "http://en\.wikipedia\.org/wiki/.*" __spider = None searched_compounds = [] @@ -123,7 +123,7 @@ class WikipediaParser(Source): return items def new_compound_request(self, compound): - return Request(url=self.website[:-1] + compound, callback=self.parse) + return Request(url=self.website[:-2] + compound, callback=self.parse) @staticmethod def clean_items(items): diff --git a/FourmiCrawler/sources/source.py b/FourmiCrawler/sources/source.py index 36218b0..3ffb47d 100644 --- a/FourmiCrawler/sources/source.py +++ b/FourmiCrawler/sources/source.py @@ -3,7 +3,7 @@ from scrapy import log class Source: - website = "http://something/*" # Regex of URI's the source is able to parse + website = "http://something/.*" # Regex of URI's the source is able to parse _spider = None def __init__(self, config=None): @@ -30,7 +30,7 @@ class Source: :param compound: A compound name. :return: A new Scrapy Request """ - # return Request(url=self.website[:-1] + compound, callback=self.parse) + # return Request(url=self.website[:-2] + compound, callback=self.parse) pass def set_spider(self, spider): From ef1c3193966e9e64f53e5cb5af8ec17791f37aae Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Thu, 19 Jun 2014 22:05:21 +0200 Subject: [PATCH 53/76] Escape escape characters --- FourmiCrawler/settings.py | 4 ++-- FourmiCrawler/sources/ChemSpider.py | 4 ++-- FourmiCrawler/sources/NIST.py | 4 ++-- FourmiCrawler/sources/PubChem.py | 4 ++-- FourmiCrawler/sources/WikipediaParser.py | 4 ++-- FourmiCrawler/sources/source.py | 2 +- 6 files changed, 11 insertions(+), 11 deletions(-) diff --git a/FourmiCrawler/settings.py b/FourmiCrawler/settings.py index 338f224..ace60ab 100644 --- a/FourmiCrawler/settings.py +++ b/FourmiCrawler/settings.py @@ -23,5 +23,5 @@ FEED_FORMAT = 'jsonlines' # [todo] - Check for repercussions on spoofing the user agent -# USER_AGENT = 'FourmiCrawler (+http://www.yourdomain.com)' -USER_AGENT = 'Mozilla/5.0 (Macintosh; Intel Mac OS X 10_8_4) AppleWebKit/537.36 (KHTML, like Gecko) Chrome/34.0.1847.137 Safari/537.36' +USER_AGENT = 'Fourmi' +# USER_AGENT = 'Mozilla/5.0 (Macintosh; Intel Mac OS X 10_8_4) AppleWebKit/537.36 (KHTML, like Gecko) Chrome/34.0.1847.137 Safari/537.36' diff --git a/FourmiCrawler/sources/ChemSpider.py b/FourmiCrawler/sources/ChemSpider.py index 23b25fe..6ca5382 100644 --- a/FourmiCrawler/sources/ChemSpider.py +++ b/FourmiCrawler/sources/ChemSpider.py @@ -19,7 +19,7 @@ class ChemSpider(Source): somewhere. """ - website = 'http://www\.chemspider\.com/.*' + website = 'http://www\\.chemspider\\.com/.*' search = 'Search.asmx/SimpleSearch?query=%s&token=' structure = 'Chemical-Structure.%s.html' @@ -293,6 +293,6 @@ class ChemSpider(Source): """ if compound in self.ignore_list or self.cfg['token'] == '': return None - searchurl = self.website[:-2] + self.search % compound + searchurl = self.website[:-2].replace("\\", "") + self.search % compound log.msg('chemspider compound', level=log.DEBUG) return Request(url=searchurl, callback=self.parse_searchrequest) diff --git a/FourmiCrawler/sources/NIST.py b/FourmiCrawler/sources/NIST.py index 904df80..4ad93f5 100644 --- a/FourmiCrawler/sources/NIST.py +++ b/FourmiCrawler/sources/NIST.py @@ -18,7 +18,7 @@ class NIST(Source): This plugin manages searching for a chemical on the NIST website and parsing the resulting page if the chemical exists on NIST. """ - website = "http://webbook\.nist\.gov/.*" + website = "http://webbook\\.nist\\.gov/.*" search = 'cgi/cbook.cgi?Name=%s&Units=SI&cTP=on' @@ -329,5 +329,5 @@ class NIST(Source): """ if compound not in self.ignore_list: self.ignore_list.update(compound) - return Request(url=self.website[:-2] + self.search % compound, + return Request(url=self.website[:-2].replace("\\", "") + self.search % compound, callback=self.parse) diff --git a/FourmiCrawler/sources/PubChem.py b/FourmiCrawler/sources/PubChem.py index 521b02d..5947e54 100644 --- a/FourmiCrawler/sources/PubChem.py +++ b/FourmiCrawler/sources/PubChem.py @@ -16,8 +16,8 @@ class PubChem(Source): """ #PubChem has its data on compound name, properties and their values on different html pages, so different URLs used - website = 'https://.*\.ncbi\.nlm\.nih\.gov/.*' - website_www = 'https://www.ncbi.nlm.nih.gov/.*' + website = 'https://.*\\.ncbi\\.nlm\\.nih\\.gov/.*' + website_www = 'https://www.ncbi.nlm.nih.gov/*' website_pubchem = 'https://pubchem.ncbi.nlm.nih.gov/.*' search = 'pccompound?term=%s' data_url = 'toc/summary_toc.cgi?tocid=27&cid=%s' diff --git a/FourmiCrawler/sources/WikipediaParser.py b/FourmiCrawler/sources/WikipediaParser.py index 385311c..e27bb39 100644 --- a/FourmiCrawler/sources/WikipediaParser.py +++ b/FourmiCrawler/sources/WikipediaParser.py @@ -15,7 +15,7 @@ class WikipediaParser(Source): It also returns requests with other external sources which contain information on parsed subject. """ - website = "http://en\.wikipedia\.org/wiki/.*" + website = "http://en\\.wikipedia\\.org/wiki/.*" __spider = None searched_compounds = [] @@ -123,7 +123,7 @@ class WikipediaParser(Source): return items def new_compound_request(self, compound): - return Request(url=self.website[:-2] + compound, callback=self.parse) + return Request(url=self.website[:-2].replace("\\", "") + compound, callback=self.parse) @staticmethod def clean_items(items): diff --git a/FourmiCrawler/sources/source.py b/FourmiCrawler/sources/source.py index 3ffb47d..a0d3dcd 100644 --- a/FourmiCrawler/sources/source.py +++ b/FourmiCrawler/sources/source.py @@ -30,7 +30,7 @@ class Source: :param compound: A compound name. :return: A new Scrapy Request """ - # return Request(url=self.website[:-2] + compound, callback=self.parse) + # return Request(url=self.website[:-2].replace("\\", "") + compound, callback=self.parse) pass def set_spider(self, spider): From 27529c414f18c3332407288bd01c03c0cea68c24 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Thu, 19 Jun 2014 22:06:55 +0200 Subject: [PATCH 54/76] Fourmi as our USER_AGENT --- FourmiCrawler/settings.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/FourmiCrawler/settings.py b/FourmiCrawler/settings.py index ace60ab..e82c8e6 100644 --- a/FourmiCrawler/settings.py +++ b/FourmiCrawler/settings.py @@ -21,7 +21,4 @@ FEED_FORMAT = 'jsonlines' # Crawl responsibly by identifying yourself (and your website) on the # user-agent -# [todo] - Check for repercussions on spoofing the user agent - USER_AGENT = 'Fourmi' -# USER_AGENT = 'Mozilla/5.0 (Macintosh; Intel Mac OS X 10_8_4) AppleWebKit/537.36 (KHTML, like Gecko) Chrome/34.0.1847.137 Safari/537.36' From a3e973ecadebb963a645318008f92e949d50dfbf Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Thu, 19 Jun 2014 22:08:45 +0200 Subject: [PATCH 55/76] Added INFO message when no compatible source on response --- FourmiCrawler/spider.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/FourmiCrawler/spider.py b/FourmiCrawler/spider.py index ebfd2cf..32181ce 100644 --- a/FourmiCrawler/spider.py +++ b/FourmiCrawler/spider.py @@ -34,8 +34,9 @@ class FourmiSpider(Spider): """ for source in self._sources: if re.match(source.website, response.url): - log.msg("Url: " + response.url + " -> Source: " + source.website, level=log.DEBUG) + log.msg("URL: " + response.url + " -> Source: " + source.website, level=log.DEBUG) return source.parse(response) + log.msg("URL: " + response.url + " -> No compatible source", level=log.INFO) return None def get_synonym_requests(self, compound, force=False): From 093eba8b0469a5223911f3f503db493e775c6992 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Thu, 19 Jun 2014 22:26:16 +0200 Subject: [PATCH 56/76] Other occurences of website REGEX --- FourmiCrawler/sources/ChemSpider.py | 4 ++-- FourmiCrawler/sources/NIST.py | 2 +- FourmiCrawler/sources/PubChem.py | 2 +- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/FourmiCrawler/sources/ChemSpider.py b/FourmiCrawler/sources/ChemSpider.py index 6ca5382..b4bf6f0 100644 --- a/FourmiCrawler/sources/ChemSpider.py +++ b/FourmiCrawler/sources/ChemSpider.py @@ -277,8 +277,8 @@ class ChemSpider(Source): log.msg('ChemSpider found multiple substances, taking first ' 'element', level=log.DEBUG) csid = csids[0] - structure_url = self.website[:-1] + self.structure % csid - extendedinfo_url = self.website[:-1] + self.extendedinfo % csid + structure_url = self.website[:-2].replace("\\", "") + self.structure % csid + extendedinfo_url = self.website[:-2].replace("\\", "") + self.extendedinfo % csid log.msg('chemspider URL: %s' % structure_url, level=log.DEBUG) return [Request(url=structure_url, callback=self.parse), diff --git a/FourmiCrawler/sources/NIST.py b/FourmiCrawler/sources/NIST.py index 4ad93f5..691b062 100644 --- a/FourmiCrawler/sources/NIST.py +++ b/FourmiCrawler/sources/NIST.py @@ -164,7 +164,7 @@ class NIST(Source): extra_data_url = tr.xpath('td[last()][a="Individual data points"]' '/a/@href').extract() if extra_data_url: - request = Request(url=self.website[:-1] + extra_data_url[0], + request = Request(url=self.website[:-2].replace("\\", "") + extra_data_url[0], callback=self.parse_individual_datapoints) results.append(request) continue diff --git a/FourmiCrawler/sources/PubChem.py b/FourmiCrawler/sources/PubChem.py index 5947e54..0768612 100644 --- a/FourmiCrawler/sources/PubChem.py +++ b/FourmiCrawler/sources/PubChem.py @@ -51,7 +51,7 @@ class PubChem(Source): self._spider.get_synonym_requests(synonym) log.msg('Raw synonyms found: %s' % raw_synonyms, level=log.DEBUG) - n = re.search(r'cid=(\d+)',response.url) + n = re.search(r'cid=(\d+)', response.url) if n: cid = n.group(1) log.msg('cid: %s' % cid, level=log.DEBUG) #getting the right id of the compound with which it can reach From d7d2a659b12e351cb246dcb2a49bd4dd43eeb67a Mon Sep 17 00:00:00 2001 From: RTB Date: Thu, 19 Jun 2014 22:34:53 +0200 Subject: [PATCH 57/76] changed https to http in PubChem.py --- FourmiCrawler/sources/PubChem.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/FourmiCrawler/sources/PubChem.py b/FourmiCrawler/sources/PubChem.py index 0768612..0bc8b8c 100644 --- a/FourmiCrawler/sources/PubChem.py +++ b/FourmiCrawler/sources/PubChem.py @@ -16,9 +16,9 @@ class PubChem(Source): """ #PubChem has its data on compound name, properties and their values on different html pages, so different URLs used - website = 'https://.*\\.ncbi\\.nlm\\.nih\\.gov/.*' - website_www = 'https://www.ncbi.nlm.nih.gov/*' - website_pubchem = 'https://pubchem.ncbi.nlm.nih.gov/.*' + website = 'http://.*\\.ncbi\\.nlm\\.nih\\.gov/.*' + website_www = 'http://www.ncbi.nlm.nih.gov/*' + website_pubchem = 'http://pubchem.ncbi.nlm.nih.gov/.*' search = 'pccompound?term=%s' data_url = 'toc/summary_toc.cgi?tocid=27&cid=%s' From 229091520999cf7215120e45f1b719d94dea34e2 Mon Sep 17 00:00:00 2001 From: RTB Date: Thu, 19 Jun 2014 22:45:01 +0200 Subject: [PATCH 58/76] fixed forgotten self.website usage --- FourmiCrawler/sources/PubChem.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/FourmiCrawler/sources/PubChem.py b/FourmiCrawler/sources/PubChem.py index 0bc8b8c..15fa3f9 100644 --- a/FourmiCrawler/sources/PubChem.py +++ b/FourmiCrawler/sources/PubChem.py @@ -58,7 +58,7 @@ class PubChem(Source): # the seperate html page which contains the properties and their values #using this cid to get the right url and scrape it - requests.append(Request(url=self.website_pubchem[:-1] + self.data_url % cid, callback=self.parse_data)) + requests.append(Request(url=self.website_pubchem[:-2].replace("\\","") + self.data_url % cid, callback=self.parse_data)) return requests def parse_data(self, response): From 98f63a212a989ce612cc2d0fd04349c2ad9531d0 Mon Sep 17 00:00:00 2001 From: RTB Date: Thu, 19 Jun 2014 22:57:17 +0200 Subject: [PATCH 59/76] modified pubchem.py to use reliability from sources.cfg --- FourmiCrawler/sources/PubChem.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/FourmiCrawler/sources/PubChem.py b/FourmiCrawler/sources/PubChem.py index 15fa3f9..4468da5 100644 --- a/FourmiCrawler/sources/PubChem.py +++ b/FourmiCrawler/sources/PubChem.py @@ -82,7 +82,7 @@ class PubChem(Source): 'attribute': prop_name, 'value': prop_value, 'source': prop_source, - 'reliability': 'Unknown', + 'reliability': self.cfg['reliability'], 'conditions': '' }) log.msg('PubChem prop: |%s| |%s| |%s|' % @@ -98,7 +98,7 @@ class PubChem(Source): 'attribute': prop_name, 'value': prop_value, 'source': prop_source, - 'reliability': 'Unknown', + 'reliability': self.cfg['reliability'], 'conditions': '' }) log.msg('PubChem prop: |%s| |%s| |%s|' % From 6c0b55dab611d86bc0414362fd83ac62ff5abeed Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Fri, 20 Jun 2014 11:14:51 +0200 Subject: [PATCH 60/76] Edited the actual functions --- fourmi.py | 4 ++-- utils/configurator.py | 9 +++++---- 2 files changed, 7 insertions(+), 6 deletions(-) diff --git a/fourmi.py b/fourmi.py index e45d605..d6d5fd9 100755 --- a/fourmi.py +++ b/fourmi.py @@ -17,7 +17,7 @@ Options: --version Show version. -v Verbose logging output. (Multiple occurrences increase logging level) --log= Save log to an file. - -o --output= Output file [default: results.*format*] + -o --output= Output file [default: .*format*] -f --format= Output formats (supported: csv, json, jsonlines, xml) [default: csv] --include= Include only sources that match these regular expressions split by a comma. --exclude= Exclude the sources that match these regular expressions split by a comma. @@ -58,7 +58,7 @@ def search(docopt_arguments, source_loader): """ conf = Configurator() conf.set_logging(docopt_arguments["--log"], docopt_arguments["-v"]) - conf.set_output(docopt_arguments["--output"], docopt_arguments["--format"]) + conf.set_output(docopt_arguments["--output"], docopt_arguments["--format"], docopt_arguments[""]) setup_crawler(docopt_arguments[""], conf.scrapy_settings, source_loader, docopt_arguments["--attributes"].split(',')) if conf.scrapy_settings.getbool("LOG_ENABLED"): diff --git a/utils/configurator.py b/utils/configurator.py index 358adc7..2db7cdb 100644 --- a/utils/configurator.py +++ b/utils/configurator.py @@ -3,6 +3,7 @@ import os from scrapy.utils.project import get_project_settings + class Configurator: """ A helper class in the fourmi class. This class is used to process the settings as set @@ -12,7 +13,7 @@ class Configurator: def __init__(self): self.scrapy_settings = get_project_settings() - def set_output(self, filename, fileformat): + def set_output(self, filename, fileformat, compound): """ This function manipulates the Scrapy output file settings that normally would be set in the settings file. In the Fourmi project these are command line arguments. @@ -20,12 +21,12 @@ class Configurator: :param fileformat: The format in which the output will be. """ - if filename != 'results.*format*': + if filename != '.*format*': self.scrapy_settings.overrides["FEED_URI"] = filename elif fileformat == "jsonlines": - self.scrapy_settings.overrides["FEED_URI"] = "results.json" + self.scrapy_settings.overrides["FEED_URI"] = compound + ".json" elif fileformat is not None: - self.scrapy_settings.overrides["FEED_URI"] = "results." + fileformat + self.scrapy_settings.overrides["FEED_URI"] = compound + "." + fileformat if fileformat is not None: self.scrapy_settings.overrides["FEED_FORMAT"] = fileformat From 87275a6dc8b1736b3518969368fc942a796a4df4 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Fri, 20 Jun 2014 11:16:56 +0200 Subject: [PATCH 61/76] Edited the tests --- tests/test_configurator.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/tests/test_configurator.py b/tests/test_configurator.py index df29da9..0eb593d 100644 --- a/tests/test_configurator.py +++ b/tests/test_configurator.py @@ -10,16 +10,16 @@ class TestConfigurator(unittest.TestCase): self.conf = Configurator() def test_set_output(self): - self.conf.set_output(filename="test.txt", fileformat="csv") + self.conf.set_output(filename="test.txt", fileformat="csv", compound="test") self.assertEqual(self.conf.scrapy_settings["FEED_URI"], "test.txt") self.assertEqual(self.conf.scrapy_settings["FEED_FORMAT"], "csv") - self.conf.set_output("results.*format*", "jsonlines") - self.assertEqual(self.conf.scrapy_settings["FEED_URI"], "results.json") + self.conf.set_output(".*format*", "jsonlines", "test") + self.assertEqual(self.conf.scrapy_settings["FEED_URI"], "test.json") self.assertEqual(self.conf.scrapy_settings["FEED_FORMAT"], "jsonlines") - self.conf.set_output("results.*format*", "csv") - self.assertEqual(self.conf.scrapy_settings["FEED_URI"], "results.csv") + self.conf.set_output("results.*format*", "csv", "test") + self.assertEqual(self.conf.scrapy_settings["FEED_URI"], "test.csv") self.assertEqual(self.conf.scrapy_settings["FEED_FORMAT"], "csv") def test_start_log(self): From 22ca4afa33058781330fd125b61e23281dcb0c4d Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Fri, 20 Jun 2014 11:21:26 +0200 Subject: [PATCH 62/76] Code inspection --- FourmiCrawler/sources/ChemSpider.py | 18 +++++++++--------- FourmiCrawler/sources/NIST.py | 13 +++++++------ FourmiCrawler/sources/PubChem.py | 26 ++++++++++++++------------ fourmi.py | 2 +- 4 files changed, 31 insertions(+), 28 deletions(-) diff --git a/FourmiCrawler/sources/ChemSpider.py b/FourmiCrawler/sources/ChemSpider.py index b4bf6f0..e95d067 100644 --- a/FourmiCrawler/sources/ChemSpider.py +++ b/FourmiCrawler/sources/ChemSpider.py @@ -89,7 +89,7 @@ class ChemSpider(Source): # Test for properties without values, with one hardcoded exception if (not re.match(r'^\d', prop_value) or - (prop_name == 'Polarizability' and prop_value == '10-24cm3')): + (prop_name == 'Polarizability' and prop_value == '10-24cm3')): continue m = re.match(r'(.*) \((.*)\)', prop_name) @@ -122,12 +122,12 @@ class ChemSpider(Source): properties = [] scraped_list = sel.xpath('.//li[span="Experimental Physico-chemical ' - 'Properties"]//li/table/tr/td') + 'Properties"]//li/table/tr/td') if not scraped_list: return properties # Format is: property name followed by a list of values property_name = scraped_list.pop(0).xpath( - 'span/text()').extract()[0].rstrip() + 'span/text()').extract()[0].rstrip() for line in scraped_list: if line.xpath('span/text()'): property_name = line.xpath('span/text()').extract()[0].rstrip() @@ -251,12 +251,12 @@ class ChemSpider(Source): :return: A Result item """ return Result({ - 'attribute': attribute, - 'value': value, - 'source': source, - 'reliability': self.cfg['reliability'], - 'conditions': conditions - }) + 'attribute': attribute, + 'value': value, + 'source': source, + 'reliability': self.cfg['reliability'], + 'conditions': conditions + }) def parse_searchrequest(self, response): """ diff --git a/FourmiCrawler/sources/NIST.py b/FourmiCrawler/sources/NIST.py index 691b062..52f1332 100644 --- a/FourmiCrawler/sources/NIST.py +++ b/FourmiCrawler/sources/NIST.py @@ -313,12 +313,13 @@ class NIST(Source): :param conditions: optional conditions regarding the value :return: A Result item """ - return Result({ - 'attribute': attribute, - 'value': value, - 'source': 'NIST', - 'reliability': self.cfg['reliability'], - 'conditions': conditions + return Result( + { + 'attribute': attribute, + 'value': value, + 'source': 'NIST', + 'reliability': self.cfg['reliability'], + 'conditions': conditions }) def new_compound_request(self, compound): diff --git a/FourmiCrawler/sources/PubChem.py b/FourmiCrawler/sources/PubChem.py index 15fa3f9..4cd5304 100644 --- a/FourmiCrawler/sources/PubChem.py +++ b/FourmiCrawler/sources/PubChem.py @@ -15,7 +15,7 @@ class PubChem(Source): including sources of the values of properties. """ - #PubChem has its data on compound name, properties and their values on different html pages, so different URLs used + # PubChem has its data on compound name, properties and their values on different html pages, so different URLs used website = 'http://.*\\.ncbi\\.nlm\\.nih\\.gov/.*' website_www = 'http://www.ncbi.nlm.nih.gov/*' website_pubchem = 'http://pubchem.ncbi.nlm.nih.gov/.*' @@ -54,14 +54,16 @@ class PubChem(Source): n = re.search(r'cid=(\d+)', response.url) if n: cid = n.group(1) - log.msg('cid: %s' % cid, level=log.DEBUG) #getting the right id of the compound with which it can reach - # the seperate html page which contains the properties and their values + log.msg('cid: %s' % cid, level=log.DEBUG) # getting the right id of the compound with which it can reach + # the seperate html page which contains the properties and their values - #using this cid to get the right url and scrape it - requests.append(Request(url=self.website_pubchem[:-2].replace("\\","") + self.data_url % cid, callback=self.parse_data)) + # using this cid to get the right url and scrape it + requests.append( + Request(url=self.website_pubchem[:-2].replace("\\", "") + self.data_url % cid, callback=self.parse_data)) return requests - def parse_data(self, response): + @staticmethod + def parse_data(response): """ Parse data found in 'Chemical and Physical properties' part of a substance page. :param response: The response with the page to parse @@ -74,8 +76,8 @@ class PubChem(Source): props = sel.xpath('//div') for prop in props: - prop_name = ''.join(prop.xpath('b/text()').extract()) # name of property that it is parsing - if prop.xpath('a'): # parsing for single value in property + prop_name = ''.join(prop.xpath('b/text()').extract()) # name of property that it is parsing + if prop.xpath('a'): # parsing for single value in property prop_source = ''.join(prop.xpath('a/@title').extract()) prop_value = ''.join(prop.xpath('a/text()').extract()) new_prop = Result({ @@ -89,7 +91,7 @@ class PubChem(Source): (new_prop['attribute'], new_prop['value'], new_prop['source']), level=log.DEBUG) requests.append(new_prop) - elif prop.xpath('ul'): # parsing for multiple values (list) in property + elif prop.xpath('ul'): # parsing for multiple values (list) in property prop_values = prop.xpath('ul//li') for prop_li in prop_values: prop_value = ''.join(prop_li.xpath('a/text()').extract()) @@ -102,8 +104,8 @@ class PubChem(Source): 'conditions': '' }) log.msg('PubChem prop: |%s| |%s| |%s|' % - (new_prop['attribute'], new_prop['value'], - new_prop['source']), level=log.DEBUG) + (new_prop['attribute'], new_prop['value'], + new_prop['source']), level=log.DEBUG) requests.append(new_prop) return requests @@ -116,7 +118,7 @@ class PubChem(Source): case the search request forwarded to the compound page """ - #check if pubchem forwarded straight to compound page + # check if pubchem forwarded straight to compound page m = re.match(self.website_pubchem, response.url) if m: log.msg('PubChem search forwarded to compound page', diff --git a/fourmi.py b/fourmi.py index d6d5fd9..f0caa05 100755 --- a/fourmi.py +++ b/fourmi.py @@ -63,7 +63,7 @@ def search(docopt_arguments, source_loader): source_loader, docopt_arguments["--attributes"].split(',')) if conf.scrapy_settings.getbool("LOG_ENABLED"): log.start(conf.scrapy_settings.get("LOG_FILE"), - conf.scrapy_settings.get("LOG_LEVEL"), conf.scrapy_settings.get("LOG_STDOUT")) + conf.scrapy_settings.get("LOG_LEVEL"), conf.scrapy_settings.get("LOG_STDOUT")) reactor.run() From 11422e555e1a94c27b63cea3e935ce176ae25e26 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Fri, 20 Jun 2014 11:22:55 +0200 Subject: [PATCH 63/76] Missed one test statement --- tests/test_configurator.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_configurator.py b/tests/test_configurator.py index 0eb593d..2da9f83 100644 --- a/tests/test_configurator.py +++ b/tests/test_configurator.py @@ -18,7 +18,7 @@ class TestConfigurator(unittest.TestCase): self.assertEqual(self.conf.scrapy_settings["FEED_URI"], "test.json") self.assertEqual(self.conf.scrapy_settings["FEED_FORMAT"], "jsonlines") - self.conf.set_output("results.*format*", "csv", "test") + self.conf.set_output(".*format*", "csv", "test") self.assertEqual(self.conf.scrapy_settings["FEED_URI"], "test.csv") self.assertEqual(self.conf.scrapy_settings["FEED_FORMAT"], "csv") From 36c6c9e65e8698450cdc107ef3a4df02d4349d0e Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Fri, 20 Jun 2014 16:42:22 +0200 Subject: [PATCH 64/76] Added file selector --- GUI/gui.py | 54 +++++++++++++++++++++++------------------------ configuration.cfg | 4 +--- 2 files changed, 28 insertions(+), 30 deletions(-) diff --git a/GUI/gui.py b/GUI/gui.py index a0b169e..9f4b8fb 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -2,7 +2,7 @@ from Tkinter import * import os from configImporter import * - +from tkFileDialog import asksaveasfilename class GUI(): def __init__(self, search, config_file='configuration.cfg', sourceloader=None, in_source=True): @@ -30,6 +30,10 @@ class GUI(): """Calls the configuration parser for attributes that are always used.""" return ','.join([x.strip() for x in self.configurator.load_always_attributes().split(',')]) + def set_output(self): + self.variable_output_name.set(asksaveasfilename()) + self.button_output_name.config(text=self.variable_output_name.get()) + def generate_window(self, common_attributes, output_types): """Creates all widgets and variables in the window.""" window = Tk() @@ -81,32 +85,14 @@ class GUI(): frame_name = Frame(window) frame_output_name = Frame(frame_name) - output_name = StringVar() - output_name.set("results") - variables.update({'output_name': output_name}) - label_output_name = Label(frame_output_name, text="Output name:") - input_output_name = Entry(frame_output_name, font=("Helvetica", 12), width=25, textvariable=output_name) + label_output_name = Label(frame_output_name, text='Output file:') + self.variable_output_name = StringVar() + self.variable_output_name.set('results.csv') + variables.update({'output_name':self.variable_output_name}) + self.button_output_name = Button(frame_output_name, command=self.set_output, text="Select file") frame_output_name.pack(side=LEFT) label_output_name.pack() - input_output_name.pack() - - if output_types and len(output_types) == 1: - output_type = StringVar() - output_type.set(output_types[0]) - variables.update({"output_type": output_type}) - else: - output_type = StringVar() - output_type.set(output_types[0] if output_types and len(output_types) != 0 else "csv") - variables.update({"output_type": output_type}) - frame_output_type = Frame(frame_name) - label_output_type = Label(frame_output_type, text="Extension: ") - if output_types and len(output_types) > 0: - input_output_type = OptionMenu(frame_output_type, output_type, *output_types) - else: - input_output_type = Label(frame_output_type, text="No output types in config file\nSelecting csv") - frame_output_type.pack(side=RIGHT) - label_output_type.pack() - input_output_type.pack() + self.button_output_name.pack() frame_name.pack(side=BOTTOM) @@ -150,6 +136,9 @@ class GUI(): else: print "No known class, {}, {}".format(name, var) + values.update({'output_name':self.variable_output_name.get()}) + values.update({'output_type':self.check_output_type(values.get('output_name'))}) + self.values = values if all([values.get(i) != '' for i in self.required_variables]): self.finish_with_search = True @@ -165,6 +154,7 @@ class GUI(): else: attribute_types = ['attributes', 'Common attributes', 'Always attributes'] attributes = ','.join([str(self.values.get(attribute)) for attribute in attribute_types]) + output_file = "file://" + str(self.values.get('output_name')) #Dealing with absolute paths arguments = {'--attributes': attributes, '--exclude': None, @@ -172,7 +162,7 @@ class GUI(): '--help': False, '--include': None, '--log': 'log.txt', - '--output': '{}.{}'.format(self.values.get('output_name'), self.values.get('output_type')), + '--output': output_file, '-v': 0 if self.values.get('logging') else 3, '--version': False, '': self.values.get('substance'), @@ -185,4 +175,14 @@ class GUI(): """Starts the window and the search.""" self.window.mainloop() if self.finish_with_search: - self.execute_search() \ No newline at end of file + self.execute_search() + + def check_output_type(self, filename): + parts = str(filename).split('.') + output_types = self.load_output_types() + extension = parts[-1] + + for type in output_types: + if extension==type: + return extension + return output_types[0] diff --git a/configuration.cfg b/configuration.cfg index 4d44a1f..ac68982 100644 --- a/configuration.cfg +++ b/configuration.cfg @@ -7,6 +7,4 @@ CommonParameters = Weight, Polarity, Viscosity, Solubility, Name # Parameters that are always used in the search AlwaysParameters = Name -# What filetype the output will be saved in -# If just one, will be used without the possibility of selecting another -OutputTypes = csv, jsonlines, json, xml +OutputTypes = csv, json, jsonlines, xml From edb3b57d8d6fa14db63a611c88d47a9ead727d30 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Fri, 20 Jun 2014 16:53:45 +0200 Subject: [PATCH 65/76] Delete travis.yml --- travis.yml | 3 --- 1 file changed, 3 deletions(-) delete mode 100644 travis.yml diff --git a/travis.yml b/travis.yml deleted file mode 100644 index 9f99fe9..0000000 --- a/travis.yml +++ /dev/null @@ -1,3 +0,0 @@ -before_install: - - "export DISPLAY=:99.0" - - "sh -e /etc/init.d/xvfb start" \ No newline at end of file From 235ca3d8f857a9bb9f951d2709fa30b7f1ca49f3 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Fri, 20 Jun 2014 23:31:19 +0200 Subject: [PATCH 66/76] Debugged unittests --- tests/test_gui.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_gui.py b/tests/test_gui.py index 6e571a7..5c31b80 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -16,7 +16,7 @@ class TestGUI(unittest.TestCase): self.assertEqual(self.test_gui.values.get('substance'), '') self.assertEqual(self.test_gui.values.get('output_type'), output_type) - self.assertEqual(self.test_gui.values.get('output_name'), 'results') + self.assertEqual(self.test_gui.values.get('output_name'), 'results.csv') def test_no_configurations(self): @@ -29,4 +29,4 @@ class TestGUI(unittest.TestCase): self.assertEqual(self.test_gui.values.get('substance'), '') self.assertEqual(self.test_gui.values.get('output_type'), 'csv') - self.assertEqual(self.test_gui.values.get('output_name'), 'results') \ No newline at end of file + self.assertEqual(self.test_gui.values.get('output_name'), 'results.csv') \ No newline at end of file From b47d7d5e63612c4016c24c86eca7dfd6c966c839 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 00:46:38 +0200 Subject: [PATCH 67/76] The config filenames should be more clear (so GUI & Sources) --- configuration.cfg => GUI.cfg | 0 GUI/gui.py | 7 ++++--- tests/test_gui.py | 2 +- 3 files changed, 5 insertions(+), 4 deletions(-) rename configuration.cfg => GUI.cfg (100%) diff --git a/configuration.cfg b/GUI.cfg similarity index 100% rename from configuration.cfg rename to GUI.cfg diff --git a/GUI/gui.py b/GUI/gui.py index 9f4b8fb..509d74f 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -1,11 +1,12 @@ from Tkinter import * import os - -from configImporter import * from tkFileDialog import asksaveasfilename +from configImporter import * + + class GUI(): - def __init__(self, search, config_file='configuration.cfg', sourceloader=None, in_source=True): + def __init__(self, search, config_file='GUI.cfg', sourceloader=None, in_source=True): """Boots the window, configuration.""" if not in_source: current_dir = os.path.dirname(os.path.abspath(__file__)) diff --git a/tests/test_gui.py b/tests/test_gui.py index 5c31b80..e5e174c 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -7,7 +7,7 @@ class TestGUI(unittest.TestCase): pass def test_empty_attributes(self): - self.test_gui = gui.GUI(None, '../GUI/configuration.cfg', in_source=False) + self.test_gui = gui.GUI(None, '../GUI/GUI.cfg', in_source=False) self.test_gui.window.after(9, self.test_gui.prepare_search) self.test_gui.window.after(11, self.test_gui.window.destroy) self.test_gui.run() From 4dcc8e6afe8f3927039eb3495327e4a0ce56e96d Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 00:48:59 +0200 Subject: [PATCH 68/76] We should never include an actual config file in our repository --- .gitignore | 2 +- GUI.cfg => GUI.cfg.sample | 0 tests/test_gui.py | 2 +- 3 files changed, 2 insertions(+), 2 deletions(-) rename GUI.cfg => GUI.cfg.sample (100%) diff --git a/.gitignore b/.gitignore index 509379f..e568415 100644 --- a/.gitignore +++ b/.gitignore @@ -7,7 +7,7 @@ #may contain authentication information sources.cfg #Another of our config files -GUI/gui.cfg +GUI.cfg #THINGS WE WOULD NEVER EVER WANT! #ignore thumbnails created by windows diff --git a/GUI.cfg b/GUI.cfg.sample similarity index 100% rename from GUI.cfg rename to GUI.cfg.sample diff --git a/tests/test_gui.py b/tests/test_gui.py index e5e174c..970f288 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -7,7 +7,7 @@ class TestGUI(unittest.TestCase): pass def test_empty_attributes(self): - self.test_gui = gui.GUI(None, '../GUI/GUI.cfg', in_source=False) + self.test_gui = gui.GUI(None, '../GUI.cfg.sample', in_source=False) self.test_gui.window.after(9, self.test_gui.prepare_search) self.test_gui.window.after(11, self.test_gui.window.destroy) self.test_gui.run() From 17ce11e5304ddd3a9971a0839cc39244740b5201 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 00:59:54 +0200 Subject: [PATCH 69/76] Create the GUI configuration if not yet existent --- GUI/gui.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/GUI/gui.py b/GUI/gui.py index 509d74f..cd02e52 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -1,5 +1,6 @@ from Tkinter import * import os +import shutil from tkFileDialog import asksaveasfilename from configImporter import * @@ -11,6 +12,12 @@ class GUI(): if not in_source: current_dir = os.path.dirname(os.path.abspath(__file__)) config_file = current_dir + '../' + config_file + if not os.path.isfile(config_file): + try: + shutil.copyfile(os.path.dirname(os.path.abspath(__file__)) + "/../GUI.cfg.sample", config_file) + except IOError: + print "GUI configuration couldn't be found and couldn't be created." + sys.exit() self.configurator = ConfigImporter(config_file) self.sourceloader = sourceloader self.finish_with_search = False From b0faf809189399b919316184ca038506e5c275bc Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 01:05:07 +0200 Subject: [PATCH 70/76] Create the Source configuration if not yet existent --- utils/configurator.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/utils/configurator.py b/utils/configurator.py index 2db7cdb..6a076b3 100644 --- a/utils/configurator.py +++ b/utils/configurator.py @@ -1,5 +1,6 @@ import ConfigParser import os +import shutil from scrapy.utils.project import get_project_settings @@ -70,6 +71,11 @@ class Configurator: current_dir = os.path.dirname(os.path.abspath(__file__)) config_path = current_dir + '/../sources.cfg' # [TODO]: location of sources.cfg should be softcoded eventually + if not os.path.isfile(config_path): + try: + shutil.copyfile(os.path.dirname(os.path.abspath(__file__)) + "/../sources.cfg.sample", config_path) + except IOError: + print "WARNING: Source configuration couldn't be found and couldn't be created." config = ConfigParser.ConfigParser() config.read(config_path) return config From 55dbfa7a5bccf2933b7237ccdcd82c1bb2c006f2 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 01:05:34 +0200 Subject: [PATCH 71/76] This method can't be static, we need the cfg file --- FourmiCrawler/sources/PubChem.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/FourmiCrawler/sources/PubChem.py b/FourmiCrawler/sources/PubChem.py index 186aff1..18633a0 100644 --- a/FourmiCrawler/sources/PubChem.py +++ b/FourmiCrawler/sources/PubChem.py @@ -62,8 +62,7 @@ class PubChem(Source): Request(url=self.website_pubchem[:-2].replace("\\", "") + self.data_url % cid, callback=self.parse_data)) return requests - @staticmethod - def parse_data(response): + def parse_data(self, response): """ Parse data found in 'Chemical and Physical properties' part of a substance page. :param response: The response with the page to parse From 0521139b12eb2fc8ed38b380d0f617f1dd139e12 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 01:22:13 +0200 Subject: [PATCH 72/76] The tests had old config file assumptions --- tests/test_gui.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/test_gui.py b/tests/test_gui.py index 970f288..db8288a 100644 --- a/tests/test_gui.py +++ b/tests/test_gui.py @@ -7,7 +7,7 @@ class TestGUI(unittest.TestCase): pass def test_empty_attributes(self): - self.test_gui = gui.GUI(None, '../GUI.cfg.sample', in_source=False) + self.test_gui = gui.GUI(None, config_file="../GUI.cfg.sample", in_source=True) self.test_gui.window.after(9, self.test_gui.prepare_search) self.test_gui.window.after(11, self.test_gui.window.destroy) self.test_gui.run() @@ -20,7 +20,7 @@ class TestGUI(unittest.TestCase): def test_no_configurations(self): - self.test_gui = gui.GUI(None) + self.test_gui = gui.GUI(None, config_file="../GUI.cfg.sample") self.test_gui.configurator = gui.ConfigImporter('') self.test_gui.finish_with_search = True self.test_gui.window.after(9, self.test_gui.prepare_search) From a9669b968d8ee6f34bbbc1ae0583b3a042d84c98 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 01:33:09 +0200 Subject: [PATCH 73/76] Added changes to the changelog --- Changelog.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/Changelog.md b/Changelog.md index 8957eee..db379a3 100644 --- a/Changelog.md +++ b/Changelog.md @@ -1,4 +1,8 @@ ### v0.6.0 +- Feature: Added a Graphical User interface +- Feature: Automatic config file createion from config samples +- FIX: The default name of the output files will now consist of the compound name and the file format when using the CLI +- FIX: A lot of bugfixes of the PubChem plugin, as is wasn't working as it should - FIX: Using absolute path for configuration files - DEV: General Code cleanup in documentation From a00aea3eca0968f60a51a334793072fb0423b04a Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 01:33:52 +0200 Subject: [PATCH 74/76] Bumped the version number --- fourmi.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/fourmi.py b/fourmi.py index e8c8625..49b4df3 100755 --- a/fourmi.py +++ b/fourmi.py @@ -25,7 +25,6 @@ Options: """ from twisted.internet import reactor - from scrapy.crawler import Crawler from scrapy import signals, log import docopt @@ -72,7 +71,7 @@ def search(docopt_arguments, source_loader): # The start for the Fourmi Command Line interface. if __name__ == '__main__': - arguments = docopt.docopt(__doc__, version='Fourmi - V0.5.3') + arguments = docopt.docopt(__doc__, version='Fourmi - V0.6.0') loader = SourceLoader() if arguments["--include"]: From 645b83a090528a8060e74f3dd7720815928c5062 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 01:39:31 +0200 Subject: [PATCH 75/76] Imports optimized --- tests/__init__.py | 6 +++++- utils/__init__.py | 3 ++- 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/tests/__init__.py b/tests/__init__.py index d25a27f..4e44ac1 100644 --- a/tests/__init__.py +++ b/tests/__init__.py @@ -1,2 +1,6 @@ -import test_configurator, test_gui, test_pipeline, test_sourceloader, test_spider +import test_configurator +import test_gui +import test_pipeline +import test_sourceloader +import test_spider diff --git a/utils/__init__.py b/utils/__init__.py index a083716..d69e865 100644 --- a/utils/__init__.py +++ b/utils/__init__.py @@ -1 +1,2 @@ -import configurator, sourceloader \ No newline at end of file +import configurator +import sourceloader From 3fe217d4111b70fa83096d2073ffb084bff505e0 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Sat, 21 Jun 2014 01:39:49 +0200 Subject: [PATCH 76/76] verified the current version --- SIGNED.md | 97 +++++++++++++++++++++++++++++-------------------------- 1 file changed, 52 insertions(+), 45 deletions(-) diff --git a/SIGNED.md b/SIGNED.md index 3fc4507..e9cb700 100644 --- a/SIGNED.md +++ b/SIGNED.md @@ -3,19 +3,19 @@ -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.11 (GNU/Linux) -iQIcBAABAgAGBQJTn3GgAAoJEJrQ9RIUCT6/CI4P/RSAQrd6JugGZoQu/gNdW6eB -MYCybqYGZiieVhUaGOnFNVlp68YpXH+sP/Uc6hXEX30UQEsDmhMeT5NA7ZMS+zJ9 -MNHGQdJq22lGb3+VoVBV4RTMdkQXOXvx6p5biskjIEtM3tfTxP529GvAX2TFUNnt -gGWk28EDr30M95XwDxwWo+57Xv8VtSb3VSvXEbrdwGYf8EoQo9oPtzYQ0YcdupcC -ET8bukYVcwpAjoTnPlEy89TiHHohwmimr2ASXeQ64Ks5wfjzcF7NENCAmaAfR+KI -VLLuGqdWMBx1ewVuAXTCZ0Mga/kBoRUaO0PC13UmL8LhhZY9Z3cwD4UnPU35/RQi -IbLfQcZHf/gEvyMeiTYCsyWpm+/xxn1+EfHol4/Q9VSXzZgRBX05Ik6tqeCvjdgG -4PyHBaJTTm/HfMNdg3mr1mbyjTv5UxglEyPv+Y4NdfoVfepkXsXbzvNSyVffZ3Bw -UaFp7KzIC4Jugdpv63FleiAdDY0+iZ5shH86wD1+HJ0/a87kn5Ao1yESby7J7U+f -poZQYeMFeuC0T5hY/3iYoyvZ68oH918ESESiucSulp5BvfwuqGL2+xo5uJIwGYXE -3IDQC7xbA14JHX86IVJlSHAD33iWyiC+5yjw4/bRRVl37KPsLdHiXH3YIRnF5I2I -ZbM/uDYyJdZbBe4UoCoF -=AMhi +iQIcBAABAgAGBQJTpMZAAAoJEJrQ9RIUCT6/Hf8P/AyX9ZD5zj6rBi2CwDOTs5aa +flVqw9syvdqTzVfXQaR4UrCSOuyuOeAkiqub0BMjxyCurqAwN/SCPf3uOJ/tGXmt +ZPtYVHjevJ4mbojLhZiJ2av8LC9VOh3Zl+reR3L2cLuBD4rVSrfUMJtczbbtNlk+ ++mczRcTpzNvHQW6mKqyUoKn8xqNnLC7C+p5ybNZ5EADUfoKIF1xyTN6je6fpYZ1U +IHxiUzeOvfX9ohmbfnfkpkuSll1nUJWsTgUPKhthJuxEhwCQ1xMdWhxfcyZJaMT2 +Pxgo8C8S6lzAk4PxBRBoePjgWAeaFmbr317WXHvw6SSHPIdzToKZgDiDC5LWvKxb +RRdLZ6w7tg0/FSUexekrUafGT8Je0oIoLUQlNaEQzrPNhDpma1uHFfZg0vb2m4Hq +WHLLKTCr6FMczhP1TmuIEtdjKtymT+rO+Ls4ciw+654R7MtBYcmTr+RqmAd+GadJ +vJNmGDod2oPwCydEps8bYAbksqRhMmk3xwco/g6dWYh5/+1GzCr80J7fYpqtoPFH +V5qKyDQovF5jPlb/buq4mH8XYVT1z4Sx8azKVctMLig57zRnvN0WyskpT09oY7dK +TPvIqwTixekndYLcM3QacVq/NhVOOQPFvD0PwU18eKs4EfD2L7iWd2XjV9Az++aD +jUY6EwEuOzDCexWP4eM8 +=h6TK -----END PGP SIGNATURE----- ``` @@ -27,38 +27,45 @@ ZbM/uDYyJdZbBe4UoCoF #### Expect ``` -size exec file contents - 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