diff --git a/README.md b/README.md index 3bbda94..cf94237 100644 --- a/README.md +++ b/README.md @@ -162,7 +162,7 @@ Small molecules in PDB or mmCIF files can be scored and the mapping optimized in $ DockQ examples/1HHO_hem.cif examples/2HHB_hem.cif --small_molecule --mapping :ABEFG --short Total DockQ-small_molecules over 4 native interfaces: 0.659 with ABDCF:ABEFG model:native mapping -DockQ 0.950 IRMSD 0.455 LRMSD 1.451 fnat 0.964 fnonnat 0.070 clashes 0.000 F1 0.946 DockQ_F1 0.945 mapping AB:AB examples/1HHO_hem.cif A B -> examples/2HHB_hem.cif A B +DockQ 0.950 iRMSD 0.455 LRMSD 1.451 fnat 0.964 fnonnat 0.070 clashes 0.000 F1 0.946 DockQ_F1 0.945 mapping AB:AB examples/1HHO_hem.cif A B -> examples/2HHB_hem.cif A B LRMSD 0.585 mapping AD:AE (HEM) examples/1HHO_hem.cif A D -> examples/2HHB_hem.cif A E LRMSD 28.096 mapping BC:BF (PO4) examples/1HHO_hem.cif B C -> examples/2HHB_hem.cif B F LRMSD 1.311 mapping BF:BG (HEM) examples/1HHO_hem.cif B F -> examples/2HHB_hem.cif B G diff --git a/src/DockQ/DockQ.py b/src/DockQ/DockQ.py index 5b9c99a..88a6104 100755 --- a/src/DockQ/DockQ.py +++ b/src/DockQ/DockQ.py @@ -76,12 +76,6 @@ def parse_args(): metavar="CHUNK", help="Maximum size of chunks given to the cores, actual chunksize is min(max_chunk,combos/cpus)", ) - parser.add_argument( - "--optDockQF1", - default=False, - action="store_true", - help="Optimize on DockQ_F1 instead of DockQ", - ) parser.add_argument( "--allowed_mismatches", default=0, @@ -255,9 +249,8 @@ def calc_sym_corrected_lrmsd( if lrms < min_lrms: best_mapping = isomorphism min_lrms = lrms - dockq_f1 = dockq = dockq_formula(0, 0, min_lrms) + dockq = dockq_formula(0, 0, min_lrms) info = { - "DockQ_F1": dockq_f1, "DockQ": dockq, "LRMSD": min_lrms, "mapping": best_mapping, @@ -379,7 +372,6 @@ def calc_DockQ( info = {} F1 = f1(nat_correct, nonnat_count, nat_total) - info["DockQ_F1"] = dockq_formula(F1, irms, lrms) info["DockQ"] = dockq_formula(fnat, irms, lrms) if low_memory: return info @@ -632,7 +624,6 @@ def run_on_all_native_interfaces( no_align=False, capri_peptide=False, low_memory=False, - optDockQF1=False, ): """Given a native-model chain map, finds all non-null native interfaces and runs DockQ for each native-model pair of interfaces""" @@ -670,7 +661,7 @@ def run_on_all_native_interfaces( result_mapping[chain_pair] = info total_dockq = sum( [ - result["DockQ_F1" if optDockQF1 else "DockQ"] + result["DockQ"] for result in result_mapping.values() ] ) @@ -1023,16 +1014,15 @@ def print_results( "LRMSD", "fnat", "fnonnat", - "clashes", "F1", - "DockQ_F1", + "clashes", ] if not results["is_het"] else ["LRMSD"] ) hetname = f" ({results['is_het']})" if results["is_het"] else "" score_str = " ".join( - [f"{item} {results[item]:.3f}" for item in reported_measures] + [f"{item} {results[item]:.3f}" if item != "clashes" else f"{item} {results[item]}" for item in reported_measures] ) print( f"{score_str} mapping {results['chain1']}{results['chain2']}:{chains[0]}{chains[1]}{hetname} {info['model']} {results['chain1']} {results['chain2']} -> {info['native']} {chains[0]} {chains[1]}" @@ -1052,9 +1042,8 @@ def print_results( "LRMSD", "fnat", "fnonnat", - "clashes", "F1", - "DockQ_F1", + "clashes", ] if not results["is_het"] else ["LRMSD"] @@ -1064,7 +1053,7 @@ def print_results( print(f"\tModel chains: {results['chain1']}, {results['chain2']}") print( "\n".join( - [f"\t{item}: {results[item]:.3f}" for item in reported_measures] + [f"\t{item}: {results[item]:.3f}" if item != "clashes" else f"\t{item}: {results[item]}" for item in reported_measures] ) ) diff --git a/testdata/1A2K.dockq b/testdata/1A2K.dockq index 4acd852..0fe273c 100644 --- a/testdata/1A2K.dockq +++ b/testdata/1A2K.dockq @@ -21,9 +21,8 @@ Native chains: A, B LRMSD: 0.000 fnat: 0.983 fnonnat: 0.008 - clashes: 0.000 F1: 0.987 - DockQ_F1: 0.996 + clashes: 0 Native chains: A, C Model chains: B, C DockQ: 0.511 @@ -31,9 +30,8 @@ Native chains: A, C LRMSD: 6.864 fnat: 0.333 fnonnat: 0.000 - clashes: 0.000 F1: 0.500 - DockQ_F1: 0.567 + clashes: 0 Native chains: B, C Model chains: A, C DockQ: 0.453 @@ -41,6 +39,5 @@ Native chains: B, C LRMSD: 8.131 fnat: 0.500 fnonnat: 0.107 - clashes: 0.000 F1: 0.641 - DockQ_F1: 0.500 + clashes: 0 diff --git a/testdata/1EXB.dockq b/testdata/1EXB.dockq index b415b58..fc27a57 100644 --- a/testdata/1EXB.dockq +++ b/testdata/1EXB.dockq @@ -1,17 +1,17 @@ Total DockQ over 16 native interfaces: 0.852 with BACDFHEG:ABDCEGFH model:native mapping -DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C -DockQ 0.552 iRMSD 1.458 LRMSD 3.757 fnat 0.304 fnonnat 0.000 clashes 0.000 F1 0.467 DockQ_F1 0.606 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E -DockQ 0.694 iRMSD 0.793 LRMSD 2.831 fnat 0.400 fnonnat 0.000 clashes 0.000 F1 0.571 DockQ_F1 0.751 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C -DockQ 0.742 iRMSD 0.850 LRMSD 3.426 fnat 0.609 fnonnat 0.176 clashes 0.000 F1 0.700 DockQ_F1 0.772 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F -DockQ 0.824 iRMSD 0.625 LRMSD 3.994 fnat 0.800 fnonnat 0.000 clashes 0.000 F1 0.889 DockQ_F1 0.853 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H -DockQ 0.687 iRMSD 1.161 LRMSD 3.757 fnat 0.600 fnonnat 0.000 clashes 0.000 F1 0.750 DockQ_F1 0.737 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E -DockQ 0.477 iRMSD 1.425 LRMSD 3.994 fnat 0.087 fnonnat 0.000 clashes 0.000 F1 0.160 DockQ_F1 0.502 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H -DockQ 0.775 iRMSD 0.711 LRMSD 2.831 fnat 0.609 fnonnat 0.125 clashes 0.000 F1 0.718 DockQ_F1 0.812 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G -DockQ 0.914 iRMSD 0.547 LRMSD 3.426 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 0.914 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F -DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G -DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H -DockQ 0.992 iRMSD 0.001 LRMSD 0.001 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping HE:GF examples/1EXB_r_l_b.model.pdb H E -> examples/1EXB_r_l_b.pdb G F -DockQ 1.000 iRMSD 0.001 LRMSD 0.001 fnat 1.000 fnonnat 0.024 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H +DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C +DockQ 0.552 iRMSD 1.458 LRMSD 3.757 fnat 0.304 fnonnat 0.000 F1 0.467 clashes 0 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E +DockQ 0.694 iRMSD 0.793 LRMSD 2.831 fnat 0.400 fnonnat 0.000 F1 0.571 clashes 0 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C +DockQ 0.742 iRMSD 0.850 LRMSD 3.426 fnat 0.609 fnonnat 0.176 F1 0.700 clashes 0 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F +DockQ 0.824 iRMSD 0.625 LRMSD 3.994 fnat 0.800 fnonnat 0.000 F1 0.889 clashes 0 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H +DockQ 0.687 iRMSD 1.161 LRMSD 3.757 fnat 0.600 fnonnat 0.000 F1 0.750 clashes 0 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E +DockQ 0.477 iRMSD 1.425 LRMSD 3.994 fnat 0.087 fnonnat 0.000 F1 0.160 clashes 0 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H +DockQ 0.775 iRMSD 0.711 LRMSD 2.831 fnat 0.609 fnonnat 0.125 F1 0.718 clashes 0 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G +DockQ 0.914 iRMSD 0.547 LRMSD 3.426 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F +DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 F1 0.988 clashes 0 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G +DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 F1 0.988 clashes 0 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H +DockQ 0.992 iRMSD 0.001 LRMSD 0.001 fnat 0.976 fnonnat 0.000 F1 0.988 clashes 0 mapping HE:GF examples/1EXB_r_l_b.model.pdb H E -> examples/1EXB_r_l_b.pdb G F +DockQ 1.000 iRMSD 0.001 LRMSD 0.001 fnat 1.000 fnonnat 0.024 F1 0.988 clashes 0 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H diff --git a/testdata/1EXB_.ABC.dockq b/testdata/1EXB_.ABC.dockq index cda290e..ffd2ecf 100644 --- a/testdata/1EXB_.ABC.dockq +++ b/testdata/1EXB_.ABC.dockq @@ -1,3 +1,3 @@ Total DockQ over 2 native interfaces: 0.998 with ABC:ABC model:native mapping -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AC:AC examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb A C -DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping BC:BC examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb B C +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping AC:AC examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb A C +DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping BC:BC examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb B C diff --git a/testdata/1EXB_AB.BA.dockq b/testdata/1EXB_AB.BA.dockq index f54cea0..265ffed 100644 --- a/testdata/1EXB_AB.BA.dockq +++ b/testdata/1EXB_AB.BA.dockq @@ -1,17 +1,17 @@ Total DockQ over 16 native interfaces: 0.852 with ABCDFHEG:BADCEGFH model:native mapping -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C -DockQ 0.742 iRMSD 0.850 LRMSD 3.426 fnat 0.609 fnonnat 0.176 clashes 0.000 F1 0.700 DockQ_F1 0.772 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F -DockQ 0.824 iRMSD 0.625 LRMSD 3.994 fnat 0.800 fnonnat 0.000 clashes 0.000 F1 0.889 DockQ_F1 0.853 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H -DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C -DockQ 0.552 iRMSD 1.458 LRMSD 3.757 fnat 0.304 fnonnat 0.000 clashes 0.000 F1 0.467 DockQ_F1 0.606 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E -DockQ 0.694 iRMSD 0.793 LRMSD 2.831 fnat 0.400 fnonnat 0.000 clashes 0.000 F1 0.571 DockQ_F1 0.751 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G -DockQ 0.687 iRMSD 1.161 LRMSD 3.757 fnat 0.600 fnonnat 0.000 clashes 0.000 F1 0.750 DockQ_F1 0.737 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E -DockQ 0.477 iRMSD 1.425 LRMSD 3.994 fnat 0.087 fnonnat 0.000 clashes 0.000 F1 0.160 DockQ_F1 0.502 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H -DockQ 0.775 iRMSD 0.711 LRMSD 2.831 fnat 0.609 fnonnat 0.125 clashes 0.000 F1 0.718 DockQ_F1 0.812 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G -DockQ 0.914 iRMSD 0.547 LRMSD 3.426 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 0.914 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F -DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G -DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H -DockQ 0.992 iRMSD 0.001 LRMSD 0.001 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping HE:GF examples/1EXB_r_l_b.model.pdb H E -> examples/1EXB_r_l_b.pdb G F -DockQ 1.000 iRMSD 0.001 LRMSD 0.001 fnat 1.000 fnonnat 0.024 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C +DockQ 0.742 iRMSD 0.850 LRMSD 3.426 fnat 0.609 fnonnat 0.176 F1 0.700 clashes 0 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F +DockQ 0.824 iRMSD 0.625 LRMSD 3.994 fnat 0.800 fnonnat 0.000 F1 0.889 clashes 0 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H +DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C +DockQ 0.552 iRMSD 1.458 LRMSD 3.757 fnat 0.304 fnonnat 0.000 F1 0.467 clashes 0 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E +DockQ 0.694 iRMSD 0.793 LRMSD 2.831 fnat 0.400 fnonnat 0.000 F1 0.571 clashes 0 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G +DockQ 0.687 iRMSD 1.161 LRMSD 3.757 fnat 0.600 fnonnat 0.000 F1 0.750 clashes 0 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E +DockQ 0.477 iRMSD 1.425 LRMSD 3.994 fnat 0.087 fnonnat 0.000 F1 0.160 clashes 0 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H +DockQ 0.775 iRMSD 0.711 LRMSD 2.831 fnat 0.609 fnonnat 0.125 F1 0.718 clashes 0 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G +DockQ 0.914 iRMSD 0.547 LRMSD 3.426 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F +DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 F1 0.988 clashes 0 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G +DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 F1 0.988 clashes 0 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H +DockQ 0.992 iRMSD 0.001 LRMSD 0.001 fnat 0.976 fnonnat 0.000 F1 0.988 clashes 0 mapping HE:GF examples/1EXB_r_l_b.model.pdb H E -> examples/1EXB_r_l_b.pdb G F +DockQ 1.000 iRMSD 0.001 LRMSD 0.001 fnat 1.000 fnonnat 0.024 F1 0.988 clashes 0 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H diff --git a/testdata/1EXB_ABCDEFGH.BADCFEHG.dockq b/testdata/1EXB_ABCDEFGH.BADCFEHG.dockq index 6b159c3..0e67f96 100644 --- a/testdata/1EXB_ABCDEFGH.BADCFEHG.dockq +++ b/testdata/1EXB_ABCDEFGH.BADCFEHG.dockq @@ -1,17 +1,17 @@ Total DockQ over 16 native interfaces: 0.852 with ABCDEFGH:BADCFEHG model:native mapping -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C -DockQ 0.742 iRMSD 0.850 LRMSD 3.426 fnat 0.609 fnonnat 0.176 clashes 0.000 F1 0.700 DockQ_F1 0.772 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F -DockQ 0.824 iRMSD 0.625 LRMSD 3.994 fnat 0.800 fnonnat 0.000 clashes 0.000 F1 0.889 DockQ_F1 0.853 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H -DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D -DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 clashes 0.000 F1 0.993 DockQ_F1 0.998 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C -DockQ 0.552 iRMSD 1.458 LRMSD 3.757 fnat 0.304 fnonnat 0.000 clashes 0.000 F1 0.467 DockQ_F1 0.606 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E -DockQ 0.694 iRMSD 0.793 LRMSD 2.831 fnat 0.400 fnonnat 0.000 clashes 0.000 F1 0.571 DockQ_F1 0.751 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G -DockQ 0.687 iRMSD 1.161 LRMSD 3.757 fnat 0.600 fnonnat 0.000 clashes 0.000 F1 0.750 DockQ_F1 0.737 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E -DockQ 0.477 iRMSD 1.425 LRMSD 3.994 fnat 0.087 fnonnat 0.000 clashes 0.000 F1 0.160 DockQ_F1 0.502 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H -DockQ 0.914 iRMSD 0.547 LRMSD 3.426 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 0.914 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F -DockQ 0.775 iRMSD 0.711 LRMSD 2.831 fnat 0.609 fnonnat 0.125 clashes 0.000 F1 0.718 DockQ_F1 0.812 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G -DockQ 1.000 iRMSD 0.001 LRMSD 0.001 fnat 1.000 fnonnat 0.024 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H -DockQ 0.992 iRMSD 0.001 LRMSD 0.001 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping EH:FG examples/1EXB_r_l_b.model.pdb E H -> examples/1EXB_r_l_b.pdb F G -DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H -DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 clashes 0.000 F1 0.988 DockQ_F1 0.996 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping AC:BD examples/1EXB_r_l_b.model.pdb A C -> examples/1EXB_r_l_b.pdb B D +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping AD:BC examples/1EXB_r_l_b.model.pdb A D -> examples/1EXB_r_l_b.pdb B C +DockQ 0.742 iRMSD 0.850 LRMSD 3.426 fnat 0.609 fnonnat 0.176 F1 0.700 clashes 0 mapping AE:BF examples/1EXB_r_l_b.model.pdb A E -> examples/1EXB_r_l_b.pdb B F +DockQ 0.824 iRMSD 0.625 LRMSD 3.994 fnat 0.800 fnonnat 0.000 F1 0.889 clashes 0 mapping AG:BH examples/1EXB_r_l_b.model.pdb A G -> examples/1EXB_r_l_b.pdb B H +DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping BC:AD examples/1EXB_r_l_b.model.pdb B C -> examples/1EXB_r_l_b.pdb A D +DockQ 0.995 iRMSD 0.000 LRMSD 0.000 fnat 0.985 fnonnat 0.000 F1 0.993 clashes 0 mapping BD:AC examples/1EXB_r_l_b.model.pdb B D -> examples/1EXB_r_l_b.pdb A C +DockQ 0.552 iRMSD 1.458 LRMSD 3.757 fnat 0.304 fnonnat 0.000 F1 0.467 clashes 0 mapping BF:AE examples/1EXB_r_l_b.model.pdb B F -> examples/1EXB_r_l_b.pdb A E +DockQ 0.694 iRMSD 0.793 LRMSD 2.831 fnat 0.400 fnonnat 0.000 F1 0.571 clashes 0 mapping BH:AG examples/1EXB_r_l_b.model.pdb B H -> examples/1EXB_r_l_b.pdb A G +DockQ 0.687 iRMSD 1.161 LRMSD 3.757 fnat 0.600 fnonnat 0.000 F1 0.750 clashes 0 mapping CF:DE examples/1EXB_r_l_b.model.pdb C F -> examples/1EXB_r_l_b.pdb D E +DockQ 0.477 iRMSD 1.425 LRMSD 3.994 fnat 0.087 fnonnat 0.000 F1 0.160 clashes 0 mapping CG:DH examples/1EXB_r_l_b.model.pdb C G -> examples/1EXB_r_l_b.pdb D H +DockQ 0.914 iRMSD 0.547 LRMSD 3.426 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping DE:CF examples/1EXB_r_l_b.model.pdb D E -> examples/1EXB_r_l_b.pdb C F +DockQ 0.775 iRMSD 0.711 LRMSD 2.831 fnat 0.609 fnonnat 0.125 F1 0.718 clashes 0 mapping DH:CG examples/1EXB_r_l_b.model.pdb D H -> examples/1EXB_r_l_b.pdb C G +DockQ 1.000 iRMSD 0.001 LRMSD 0.001 fnat 1.000 fnonnat 0.024 F1 0.988 clashes 0 mapping EG:FH examples/1EXB_r_l_b.model.pdb E G -> examples/1EXB_r_l_b.pdb F H +DockQ 0.992 iRMSD 0.001 LRMSD 0.001 fnat 0.976 fnonnat 0.000 F1 0.988 clashes 0 mapping EH:FG examples/1EXB_r_l_b.model.pdb E H -> examples/1EXB_r_l_b.pdb F G +DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 F1 0.988 clashes 0 mapping FG:EH examples/1EXB_r_l_b.model.pdb F G -> examples/1EXB_r_l_b.pdb E H +DockQ 0.992 iRMSD 0.001 LRMSD 0.000 fnat 0.976 fnonnat 0.000 F1 0.988 clashes 0 mapping FH:EG examples/1EXB_r_l_b.model.pdb F H -> examples/1EXB_r_l_b.pdb E G diff --git a/testdata/1EXB_DH.AE.dockq b/testdata/1EXB_DH.AE.dockq index 483843e..59dbee1 100644 --- a/testdata/1EXB_DH.AE.dockq +++ b/testdata/1EXB_DH.AE.dockq @@ -21,6 +21,5 @@ Native chains: A, E LRMSD: 2.831 fnat: 0.609 fnonnat: 0.125 - clashes: 0.000 F1: 0.718 - DockQ_F1: 0.812 + clashes: 0 diff --git a/testdata/1EXB_DH.AE_cif.dockq b/testdata/1EXB_DH.AE_cif.dockq index 115ab93..10fe5d3 100644 --- a/testdata/1EXB_DH.AE_cif.dockq +++ b/testdata/1EXB_DH.AE_cif.dockq @@ -21,6 +21,5 @@ Native chains: A, E LRMSD: 2.831 fnat: 0.609 fnonnat: 0.125 - clashes: 0.000 F1: 0.718 - DockQ_F1: 0.812 + clashes: 0 diff --git a/testdata/6q2n_peptide.dockq b/testdata/6q2n_peptide.dockq index 04e5c11..5f9fe51 100644 --- a/testdata/6q2n_peptide.dockq +++ b/testdata/6q2n_peptide.dockq @@ -19,6 +19,5 @@ Native chains: B, G LRMSD: 0.982 fnat: 0.762 fnonnat: 0.158 - clashes: 0.000 F1: 0.800 - DockQ_F1: 0.885 + clashes: 0 diff --git a/testdata/dimer_dimer.dockq b/testdata/dimer_dimer.dockq index 94f9063..f259f5e 100644 --- a/testdata/dimer_dimer.dockq +++ b/testdata/dimer_dimer.dockq @@ -1,5 +1,5 @@ Total DockQ over 4 native interfaces: 1.000 with ABLH:ABLH model:native mapping -DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping AB:AB examples/dimer_dimer.model.pdb A B -> examples/dimer_dimer.pdb A B -DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping AL:AL examples/dimer_dimer.model.pdb A L -> examples/dimer_dimer.pdb A L -DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping AH:AH examples/dimer_dimer.model.pdb A H -> examples/dimer_dimer.pdb A H -DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 clashes 0.000 F1 1.000 DockQ_F1 1.000 mapping LH:LH examples/dimer_dimer.model.pdb L H -> examples/dimer_dimer.pdb L H +DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping AB:AB examples/dimer_dimer.model.pdb A B -> examples/dimer_dimer.pdb A B +DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping AL:AL examples/dimer_dimer.model.pdb A L -> examples/dimer_dimer.pdb A L +DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping AH:AH examples/dimer_dimer.model.pdb A H -> examples/dimer_dimer.pdb A H +DockQ 1.000 iRMSD 0.000 LRMSD 0.000 fnat 1.000 fnonnat 0.000 F1 1.000 clashes 0 mapping LH:LH examples/dimer_dimer.model.pdb L H -> examples/dimer_dimer.pdb L H diff --git a/testdata/model.dockq b/testdata/model.dockq index 4809d97..368468b 100644 --- a/testdata/model.dockq +++ b/testdata/model.dockq @@ -21,6 +21,5 @@ Native chains: A, B LRMSD: 1.516 fnat: 0.533 fnonnat: 0.238 - clashes: 2.000 F1: 0.627 - DockQ_F1: 0.731 + clashes: 2