Re: [Rdkit-discuss] RDKit conformer handling possible bug?

Thanks Greg. For completeness, for anyone trying this from the Java wrappers, the relevant methods are mol.clearConformers(); and mol.addConformer(conf, true); Steve From: Greg Landrum [mailto:greg.land...@gmail.com] Sent: 11 January 2017 11:01 To: Stephen Roughley Cc: RDKit Discuss

Re: [Rdkit-discuss] RDKit conformer handling possible bug?

On Wed, Jan 11, 2017 at 10:47 AM, Stephen Roughley wrote: > Thanks Greg. I think I understand! > > > > Let me just check this to be certain. > > > > If the molecule came from SMILES, it has no conformers, so all appears to > work as expected. > correct > If the

Re: [Rdkit-discuss] RDKit conformer handling possible bug?

Thanks Greg. I think I understand! Let me just check this to be certain. If the molecule came from SMILES, it has no conformers, so all appears to work as expected. If the molecule came from MOL/SDF etc, then it has coordinates in the input, and thus a conformer. When I then add a conformer,

Re: [Rdkit-discuss] RDKit conformer handling possible bug?

Hi Steve, [A general request: please send RDKit questions/comments to the rdkit-discuss mailing list so that others can see the questions and answers. I'm CC'ing the list on my reply because I think it could be of general interest] For this one, what you have encountered here is a feature, but