On Wed, 11 Dec 2019 10:53:47 +0000 Tim Dudgeon <tdudgeon...@gmail.com> wrote:
> I'm wanting to write isomeric smiles that does not include isotope > information. I also had sytuation when I need to generate smiles with either isotopes or stereochemistry but not both. Maybe it is worth to add two options to ChemMolToSmiles function: dontIncludeStereochemistry=True/False dontIncludeIsotopes=True/False Right now it is not straightforward to generate smiles w/o isotopes (but with stereochemistry) - one need to remove isotope, export to smiles and restore isotopes. Best, Rafał _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
