diff options
author | Johannes Ranke <jranke@uni-bremen.de> | 2016-10-14 15:24:43 +0200 |
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committer | Johannes Ranke <jranke@uni-bremen.de> | 2016-10-14 15:24:43 +0200 |
commit | e85f61000c139492ec6497aa3c6206a66b54d783 (patch) | |
tree | 7b008b9c1e7a212f1b05502af00c5b75f7c1f013 /test.log | |
parent | 6cfe5fbd827ca37f24134e8356e8144520ee1265 (diff) |
Better handling of ambiguous names and "source"s
Diffstat (limited to 'test.log')
-rw-r--r-- | test.log | 11 |
1 files changed, 1 insertions, 10 deletions
@@ -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 =========================================================================== |