HI all, I'm trying to use get the substructure matches between two different PDB files with the same molecule, but different atom order and naming. However, GetSubstructMatches Just returns nothing, i.e. no matches (files attached):
For example:
>>> ref_mol = Chem.MolFromPDBFile(str("a1.pdb"))
>>> tgt_mol = Chem.MolFromPDBFile(str("a2.pdb"))
>>> ref_mol.GetNumAtoms(),tgt_mol.GetNumAtoms()
(27, 27)
>>> ref_mol.GetSubstructMatches(tgt_mol)
()
>>> ref_mol.HasSubstructMatch(tgt_mol)
False
Could anyone here suggest a different way to get the atom mapping between
the two molecules?
Thanks a lot,
--
Gustavo Seabra
a1.pdb
Description: Binary data
a2.pdb
Description: Binary data
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