Re: [Rdkit-discuss] Clearing isotope info

[Rafal R. <rmr...@gm...>]

On Wed, 11 Dec 2019 10:53:47 +0000
Tim Dudgeon <tdu...@gm...> 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