neurosnap.structure.interaction_rules module

Residue and atom tables backing the interaction detection rules.

Metal identity is not defined here: coordination centres and covalent-candidate exclusions both draw on neurosnap.constants.chemistry.METAL_ELEMENTS so there is a single list of metals in the package.

neurosnap.structure.interaction_rules.METAL_DONOR_ELEMENTS = {'BR', 'CL', 'F', 'I', 'N', 'O', 'S'}

Elements accepted as coordinating donors around a metal centre.

Oxygen, nitrogen, and sulfur cover the protein and nucleic-acid donors, and the halides are included because they are common inorganic ligands. Insulin zinc sites, for example, are chloride-coordinated.