qp.cluster.spheres.residue_in_ligands

qp.cluster.spheres.residue_in_ligands(resname, resid, res_is_aa, ligand_keys)

Check whether a residue matches any key in the ligand charge dictionary.

For amino acids, an exact key match is required. For non-amino-acid residues, the key may be part of a space-separated oligomer key.

Parameters:

• resname (str) – Three-letter residue name.

• resid (tuple) – Residue full ID tuple from BioPython.

• res_is_aa (bool) – Whether the residue is an amino acid.

• ligand_keys (iterable of str) – Ligand charge dictionary keys.

Returns:

True if the residue matches a ligand key.

Return type:

bool