On Mon, Aug 24, 2015 at 3:31 AM, S.L. Chan wrote:
>
> I got two conformers of a molecule. It looks like they have the same
> chirality (S, I believe). But RDKit perceives them as different. Is it a
> bug, or did I miss anything?
>
>
Yes, this appears to be a bug:
In [27]: m = Chem.MolFromMolFile
Dear colleagues,
I got two conformers of a molecule. It looks like they have the same chirality
(S, I believe). But RDKit perceives them as different. Is it a bug, or did I
miss anything?
Thank you.
Ling
> mol = Chem.MolFromMolFile("input.sdf", removeHs=False)
> AllChem.AssignAtomChiralTagsFromS
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