Re: [Rdkit-discuss] Clearing isotope info

[Tim D. <tdu...@gm...>]

Well, the there is already the isomericSmiles option in 
Chem.MolToSmiles() that handles stereo.
But it's true that there isn't one for isotopes.

An alternative might be to use the standardizer (rdMolStandardize 
package) as my process is already using part of this and does seem to 
have some stuff there for isotopes, but I couldn't figure out how to use 
this.

On 12/12/2019 16:39, Rafal Roszak wrote:
> 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
>
>
> _______________________________________________
> Rdkit-discuss mailing list
> Rdk...@li...
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss