From 81672751d5b23ed73c9b05bb02c52f0ee854de77 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Tue, 27 Sep 2016 15:08:20 +0200 Subject: PythonInR optional, adapt to current webchem --- test.log | 22 +++++++++++++++------- 1 file changed, 15 insertions(+), 7 deletions(-) (limited to 'test.log') diff --git a/test.log b/test.log index 049ffe1..e2dbdd5 100644 --- a/test.log +++ b/test.log @@ -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 =========================================================================== -- cgit v1.2.1