From b97a7e22d466c15920a5cdbf4fea5e82dcac5f38 Mon Sep 17 00:00:00 2001 From: Harmen Prins Date: Wed, 11 Jun 2014 15:12:33 +0200 Subject: [PATCH] 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"reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} {"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"} {"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"} +{"attribute":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"}