From 60c86ec576d4167a15bb860182d1bbcbc26e4b31 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Fri, 9 May 2014 21:59:19 +0200 Subject: [PATCH 01/45] 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 02/45] 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 03/45] 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 04/45] 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 b97a7e22d466c15920a5cdbf4fea5e82dcac5f38 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 11 Jun 2014 15:12:33 +0200 Subject: [PATCH 05/45] 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 06/45] 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 07/45] 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 08/45] 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"} 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"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 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"} -{"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": "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", "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"} diff --git a/results.json b/results.json deleted file mode 100644 index 180fc25..0000000 --- a/results.json +++ /dev/null @@ -1,328 +0,0 @@ -{"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": 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-{"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, 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"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"} 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"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": 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"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": "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 aeb7366161a889f6cd7de371d54bfe6cb80d55b7 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 11 Jun 2014 16:37:58 +0200 Subject: [PATCH 09/45] 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 10/45] 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 11/45] 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 12/45] 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 13/45] 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 14/45] 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 15/45] 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 16/45] 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 17/45] 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 18/45] 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 19/45] 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 20/45] 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 21/45] 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 22/45] 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 23/45] 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 b71d22b0edee7ad57c82274db5e22f17e235bca6 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 21:42:40 +0200 Subject: [PATCH 24/45] 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 25/45] 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 26/45] 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 27/45] 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 d0d0f9f72d113076e6b188a2c3b7342f30ae4115 Mon Sep 17 00:00:00 2001 From: "Jip J. Dekker" Date: Tue, 17 Jun 2014 22:11:22 +0200 Subject: [PATCH 28/45] 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 29/45] 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 e015cc96a0240f976387d2323ee42ec3acae042a Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 18 Jun 2014 07:23:10 +0200 Subject: [PATCH 30/45] 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 31/45] 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 32/45] 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 33/45] 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 34/45] 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 35/45] 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 36/45] 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 36c6c9e65e8698450cdc107ef3a4df02d4349d0e Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Fri, 20 Jun 2014 16:42:22 +0200 Subject: [PATCH 37/45] 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 38/45] 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 39/45] 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 40/45] 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 41/45] 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 42/45] 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 43/45] 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 44/45] 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 45/45] 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)