Re: [Rdkit-discuss] isotopic SMILES

2017-02-06 Thread Andrew Dalke
On Feb 7, 2017, at 01:17, Curt Fischer wrote: > I am confused by this behavior: > > >>> labeled_etoh = Chem.MolFromSmiles('C[13C]O') > >>> print(Chem.MolToSmiles(labeled_etoh)) > > C[C]O > > >>> print(Chem.MolToSmiles(labeled_etoh, isomericSmiles=True)) > > C[13C]O >

[Rdkit-discuss] chirality assignment

2017-02-06 Thread Suzuki, Rintarou
Dear All, I'm generating conformation of a molecule: C1C2C3OC3C1C13OC21C1CC3C2OC21 This molecule has many chiral centers and 10 possible isomers. EmbedMolecule command of RDKit_2015_03_1 can generate every isomer but RDKit_2016_09_3 fails in 9 of 10. For example, RDKit_2015_03_1

[Rdkit-discuss] isotopic SMILES

2017-02-06 Thread Curt Fischer
Hellow rdkit users, What behavior should we expect for Chem.MolToSmiles() when dealing with isotopically substituted molecules? I am confused by this behavior: >>> labeled_etoh = Chem.MolFromSmiles('C[13C]O') >>> print(Chem.MolToSmiles(labeled_etoh)) C[C]O >>>

[Rdkit-discuss] Looking for a bit of testing for py27 on windows

2017-02-06 Thread Greg Landrum
Dear all, I'd like to try an experiment with the windows build of the new RDKit patch release (2016.09.4): instead of using the (ancient) recommended compiler for the conda build, I have done a build using the most recent version of visual studio (VS2015). It would make life significantly