_check_duplicate_atom fails for oxygen atoms in water

ihmwg / python-ihm

Python package for handling IHM mmCIF and BinaryCIF files

MIT License

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_check_duplicate_atom fails for oxygen atoms in water #88

Closed brindakv closed 2 years ago

brindakv commented 2 years ago

Bulk water oxygen atoms don't have seq_id and can have the same asym_unit._id and atom_id (see example here). This raises an error in _check_duplicate_atom.