On May 12, 2021, at 05:08, Francois Berenger <mli...@ligand.eu> 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 that you know is fine? https://www.rdkit.org/docs/source/rdkit.Chem.rdmolfiles.html#rdkit.Chem.rdmolfiles.MolToSmiles • rootedAtAtom: (optional) if non-negative, this forces the SMILES to start at a particular atom. Defaults to -1. Andrew da...@dalkescientific.com _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
