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Bonds cannot be found for alternative atom names #684

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padix-key opened this issue Oct 23, 2024 · 1 comment
Open

Bonds cannot be found for alternative atom names #684

padix-key opened this issue Oct 23, 2024 · 1 comment
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@padix-key
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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 padix-key added the bug label Oct 23, 2024
@nscorley
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I can pick this up -- will try and open a PR within the next week

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