diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures index c21537483cadc0cbd7ef405536298d2927033100..cf87c1c13353d98b7c7256cc525af303331de26a 100644 --- a/actions/ost-compare-ligand-structures +++ b/actions/ost-compare-ligand-structures @@ -128,14 +128,31 @@ def _ParseArgs(): help=("Fault tolerant parsing.")) parser.add_argument( - "--residue-number-alignment", "-rna", + "--residue-number-alignment", dest="residue_number_alignment", default=False, action="store_true", help=("Make alignment based on residue number instead of using " "a global BLOSUM62-based alignment (NUC44 for nucleotides).")) + parser.add_argument( + "-cr", + "--check-resnames", + dest="check_resnames", + default=True, + action="store_false", + help=("Enforce residue name matches between mapped model and target" + "residues.")) + + parser.add_argument( + "-sm", + "--substructure-match", + dest="substructure_match", + default=False, + action="store_true", + help=("Allow incomplete target ligands.")) + parser.add_argument( "--lddt-pli", dest="lddt_pli", @@ -150,6 +167,24 @@ def _ParseArgs(): action="store_true", help=("Compute RMSD score and store as key \"lddt-pli\".")) + parser.add_argument( + "--radius", + dest="radius", + default=4.0, + help=(".")) + + parser.add_argument( + "--lddt-pli-radius", + dest="lddt_pli_radius", + default=6.0, + help=(".")) + + parser.add_argument( + "--lddt-bs-radius", + dest="lddt_bs_radius", + default=4.0, + help=(".")) + parser.add_argument( '-v', '--verbosity', @@ -261,6 +296,11 @@ def _Process(model, model_ligands, reference, reference_ligands, args): model_ligands=model_ligands, target_ligands=reference_ligands, resnum_alignments=args.residue_number_alignment, + check_resnames=args.check_resnames, + substructure_match=args.substructure_match, + radius=args.radius, + lddt_pli_radius=args.lddt_pli_radius, + lddt_bs_radius=args.lddt_bs_radius ) out = dict()