Hello,
I need a "canonical" method for generating atom indices for a given
molecule (with 3D coordinates, so the input is e.g. a mol file), for a
molecular descriptor which should be invariant with respect to atom
indexing. As I understand, canonical SMILES will give the same atom indices
for non-hydrogen atoms, but is there a way in RDKit to generate unique
indices for hydrogens as well?
Best regards,
Michal
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