qp.manager.create.ligand_in_spheres

qp.manager.create.ligand_in_spheres(ligand, structure_dir, num_sphere)

Check whether a ligand is present in any of the sphere PDB files.

For oligomeric ligands (multi-residue), all component residues must be found. A warning is printed if only some residues of an oligomer are present, as this can cause charge errors.

Parameters:

• ligand (str) – Ligand key string (space-separated residue keys for oligomers).

• structure_dir (str) – Path to the cluster directory containing numbered sphere PDB files.

• num_sphere (int) – Number of spheres to search (0 through num_sphere).

Returns:

True if the ligand (all residues for oligomers) is found.

Return type:

bool