diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures index ec32f3119e904e05d9f4254fdd8ce1e4bf6a7666..37ce4c78e60070959353a43e35579b4e81a557c8 100644 --- a/actions/ost-compare-ligand-structures +++ b/actions/ost-compare-ligand-structures @@ -176,6 +176,14 @@ def _ParseArgs(): action="store_true", help=("Use a global chain mapping.")) + parser.add_argument( + "-ra", + "--rmsd-assignment", + dest="rmsd_assignment", + default=False, + action="store_true", + help=("Use RMSD for ligand assignment.")) + parser.add_argument( "--lddt-pli", dest="lddt_pli", @@ -318,6 +326,7 @@ def _Process(model, model_ligands, reference, reference_ligands, args): rename_ligand_chain=True, substructure_match=args.substructure_match, global_chain_mapping=args.global_chain_mapping, + rmsd_assignment=args.rmsd_assignment, radius=args.radius, lddt_pli_radius=args.lddt_pli_radius, lddt_lp_radius=args.lddt_lp_radius,