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 <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
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