qp.cluster.spheres.compute_charge¶

qp.cluster.spheres.compute_charge(spheres, structure, ligand_charge, center_residue)[source]¶

Computes the total charge of coordinating AAs

Parameters:

spheres (list of sets) – Sets of residues separated by spheres
structure (Bio.PDB.Structure) – The protein structure
ligand_charge (dict) – Key, value pairs of ligand names and charges
center_residue (CenterResidue) – The residues to use as the cluster center

Returns:

charge – Total charge of AAs in each sphere

Return type:

list