I’m trying to use the module rdkit.Chem.TorsionFingerprints.CalculateTorsionLists to print out a list of torsions. I pass in a PDB file using Chem.MolFromPDBFile, and would ideally like the torsion list to specify the atoms using the atom names and/or numbers from the PDB file. Right now I get a list of rdkit atom indices, and am not sure how to convert these back to the original PDB naming/numbering schemes.
Thanks, Angelica
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