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Bonds cannot be found for alternative atom names

Open padix-key opened this issue 1 year ago • 1 comments

Following up #668, chem_comp_atom.alt_atom_id is part of the internal CCD, but is not used to determine bonds yet. However some (especially older) PDB entries contain those alternative atom names. For these connect_via_residue_names() cannot determine bonds, yet.

A solution would be mapping alternative atom names to their canonical ones before assigning bonds.

padix-key avatar Oct 23 '24 14:10 padix-key

I can pick this up -- will try and open a PR within the next week

nscorley avatar Nov 11 '24 01:11 nscorley

As mentioned in #715, this is not a problem with the latest PDB version anymore

padix-key avatar Jul 22 '25 08:07 padix-key