Hi all,
I run into an issue here, and I'd appreciate your input. I noticed that
compounds that differ only on the cis-trans isomerization around an sp2
nitrogen get the same InChI Key from RDKit. For example:
> inchi_cis =
Chem.inchi.MolToInchiKey(Chem.MolFromSmiles("C/N=C(/NC#N)NCCSCc1nc[nH]c1C"))
> inchi_cis
'AQIXAKUUQRKLND-UHFFFAOYSA-N'
> inchi_trans =
Chem.inchi.MolToInchiKey(Chem.MolFromSmiles("C/N=C(\\NC#N)NCCSCc1nc[nH]c1C"))
> inchi_trans
'AQIXAKUUQRKLND-UHFFFAOYSA-N'
> inchi_cis == inchi_trans
True
I wonder if this is a limitation of the InChI Key definition, or an
implementation issue.
Thanks a lot,
--
Gustavo Seabra.
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