@BioInorgChem_UW @Angelo_Frei @kmjablonka @rapodaca @Nfdi4Chem Do you all have some examples of molecular graphs which fail to be canonicalized by RDKit, etc? FWIW, Open Babel optionally supports InChI's canonicalization, which is not Morgan-based but Nau
@jchodera @openforcefield @SternChaya @baoilleach @OpenBabel_org Well, the paper has been out for a while: https://t.co/nqmTX4SQfT I don't know if @dr_greg_landrum has implemented in @RDKit_org - but it's pretty easy if the toolkit implements InChI.
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI https://t.co/blln8xkWo8