Hi Omar, This is a bug. Thanks for pointing it out. Until this is fixed, ff you want to get the position of the feature in its associated conformer, you can do the following: f.GetPos(confId=f.GetActiveConformer())
I hope this helps, -greg On Sun, Jul 7, 2019 at 1:44 PM Omar H94 <[email protected]> wrote: > Dear RDKit users, > I have a molecule with 100 generated conformers. I want to calculate the > MolFeatures for each conformer. However, when using GetFeaturesForMol(mol, > confId= ), the function generate features for first conformer only even > when the confId is set to another number. > > This is the code: > > # Conformers generation: > mol = Chem.MolFromSmiles('C1CCC1OC') > m2=Chem.AddHs(mol) > AllChem.EmbedMultipleConfs(m2, numConfs=100, params=AllChem.ETKDG()) > > # Feature generation (e.g. for conformers 10 and 40) > fdefName = os.path.join(RDConfig.RDDataDir,'BaseFeatures.fdef') > factory = ChemicalFeatures.BuildFeatureFactory(fdefName) > feats_10 = factory.GetFeaturesForMol(m2, confId=10) > feats_40 = factory.GetFeaturesForMol(m2, confId=40) > > However, when I check the positions of the features in feats_10 and > feats_40, they are identical and correspond to the first conformer's > features position (not 10 or 40). This happens regardless of what conformer > number I supply in confId. Although I manually confirmed the conformers > have different features positions. > > Thanks, > Omar > > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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