diff options
| author | Johannes Ranke <jranke@uni-bremen.de> | 2016-09-27 15:08:20 +0200 |
|---|---|---|
| committer | Johannes Ranke <jranke@uni-bremen.de> | 2016-09-27 15:29:06 +0200 |
| commit | 81672751d5b23ed73c9b05bb02c52f0ee854de77 (patch) | |
| tree | 2cdc2f37fb211ed775c52f02e21e6b357ddb87bd /test.log | |
| parent | 26748e386a386f8459edb4f061012f099d34de7d (diff) | |
PythonInR optional, adapt to current webchem
Diffstat (limited to 'test.log')
| -rw-r--r-- | test.log | 22 |
1 files changed, 15 insertions, 7 deletions
@@ -1,15 +1,23 @@ Loading chents Loading required package: testthat -Loading required package: methods -Initialize Python Version 2.7.9 (default, Mar 1 2015, 13:01:26) +Initialize Python Version 2.7.9 (default, Jun 29 2016, 13:11:10) [GCC 4.9.2] Testing chents -Generation of chent objects : ...... -Generation of pai objects : Querying glyphosate.html -http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esearch.fcgi?retmax=100000&db=pccompound&term=glyphosate -http://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?retmax=100000&db=pccompound&ID=3496 +Generation of chent objects: 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. +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 +DONE =========================================================================== |