Re: [Rdkit-discuss] How to prevent a SMILES from starting with a specific atom?
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 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
[Rdkit-discuss] How to prevent a SMILES from starting 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 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. Thanks a lot! F. ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss