Loading chents
Loading required package: testthat
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
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 ===========================================================================
