On May 12, 2021, at 05:08, Francois Berenger wrote:
> Or, more generally, flag a given atom in a molecule
> and ask rdkit to not start the corresponding SMILES with
> this atom, any unflagged atom being fine.
Perhaps do the opposite and use rootedAtAtom to have RDKit start with a
specific atom
Hello,
I have some molecules with unspecified atoms ('*' in SMILES notation).
I would like that when such a molecule is written out, the resulting
SMILES never starts by one of those atoms (since the molecule
also has plenty of "normal" atoms).
Is it possible to do that with rdkit?
Or, more
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