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
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