I'm wanting to write isomeric smiles that does not include isotope
information.
The standard Chem.MolToSmiles(m, isomericSmiles=True) includes isotope
information which is what I'm wanting to exclude.
I note that there is a Atom.SetIsotope(int) method and after a bit of
hacking around I found that doing a Atom.SetIsotope(0) seems to do the
trick, but does look a bit strange. Is this really a surrogate for the
non-existent Atom.ClearIsotope() method?
Tim
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
