diff options
| author | Johannes Ranke <jranke@uni-bremen.de> | 2016-10-13 14:03:19 +0200 |
|---|---|---|
| committer | Johannes Ranke <jranke@uni-bremen.de> | 2016-10-13 14:03:19 +0200 |
| commit | 291337e920cc95510fce3c0cdcc62b4443cd3bc4 (patch) | |
| tree | 63bb8c45d014220427e8bc48250676655527698a /test.log | |
| parent | 65c481910d65f6935b7f52450ea809586e71d384 (diff) | |
Fix retrieving pubchem infos for ambiguous names
Diffstat (limited to 'test.log')
| -rw-r--r-- | test.log | 11 |
1 files changed, 5 insertions, 6 deletions
@@ -1,23 +1,22 @@ Loading chents Loading required package: testthat - +Testing chents +Generation of chent objects: Initialize Python Version 2.7.9 (default, Jun 29 2016, 13:11:10) [GCC 4.9.2] -Testing chents -Generation of chent objects: Trying to get chemical information from RDKit using user SMILES +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/glyphosate/cids/JSON -No encoding supplied: defaulting to UTF-8. +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 -........ +....... DONE =========================================================================== |