qp.cluster.spheres_bad.prune_atoms¶

qp.cluster.spheres_bad.prune_atoms(center, residues, spheres, max_atom_count, ligands)[source]¶

Prune residues from the cluster model to meet the max atom count constraint, while keeping specified ligands and co-factors.

Parameters:

center (set) – Set of central residues
residues (set) – Set of residues in the cluster
spheres (list of sets) – List of residue sets, each corresponding to a coordination sphere
max_atom_count (int) – Maximum allowed atom count in the cluster
ligands_to_keep (list) – List of ligand names to keep in the cluster