Dear Pascal,
To my knowledge, Chem.MolToSmiles exports a molecule to Smiles format using
RDKit's own indexation scheme, so it can be different from the one found in
a SDF file.
A work-around to get the same indexation would be to change the atom ranks
directly in the Mol objects.
To achieve
Hi,
I remark that the indexation of a molecule extracted of sdf file and the
molecule created from the smiles of this molecule (even after having
applied AllChem.Compute2DCoords()) are not the same. Is there a method to
obtain the same indexation.
Sincerely.
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