From e85f61000c139492ec6497aa3c6206a66b54d783 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Fri, 14 Oct 2016 15:24:43 +0200 Subject: Better handling of ambiguous names and "source"s --- test.log | 11 +---------- 1 file changed, 1 insertion(+), 10 deletions(-) (limited to 'test.log') diff --git a/test.log b/test.log index 158cb5a..a4eece6 100644 --- a/test.log +++ b/test.log @@ -8,15 +8,6 @@ Initialize Python Version 2.7.9 (default, Jun 29 2016, 13:11:10) Trying to get chemical information from RDKit using user SMILES CCCCCCCCO ...... -Generation of pai objects: alanwood.net: -Querying glyphosate.html -PubChem: -http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/name/cids/JSON -Found 1 entries in PubChem, using the first one. -http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/property/MolecularFormula,MolecularWeight,CanonicalSMILES,IsomericSMILES,InChI,InChIKey,IUPACName,XLogP,ExactMass,MonoisotopicMass,TPSA,Complexity,Charge,HBondDonorCount,HBondAcceptorCount,RotatableBondCount,HeavyAtomCount,IsotopeAtomCount,AtomStereoCount,DefinedAtomStereoCount,UndefinedAtomStereoCount,BondStereoCount,DefinedBondStereoCount,UndefinedBondStereoCount,CovalentUnitCount,Volume3D,XStericQuadrupole3D,YStericQuadrupole3D,ZStericQuadrupole3D,FeatureCount3D,FeatureAcceptorCount3D,FeatureDonorCount3D,FeatureAnionCount3D,FeatureCationCount3D,FeatureRingCount3D,FeatureHydrophobeCount3D,ConformerModelRMSD3D,EffectiveRotorCount3D,ConformerCount3D,Fingerprint2D/JSON -http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/synonyms/JSON -Trying to get chemical information from RDKit using PubChem_Canonical SMILES -C(C(=O)O)NCP(=O)(O)O -....... +Generation of pai objects: ......... DONE =========================================================================== -- cgit v1.2.1