diff --git a/examples/scoring/compare-ligand-structures_example_out.json b/examples/scoring/compare-ligand-structures_example_out.json
index c626c7436f11d837730c0546393191f98fe21511..734680d4dcd817bb4ee4cf24591e3be80a02c3b3 100644
--- a/examples/scoring/compare-ligand-structures_example_out.json
+++ b/examples/scoring/compare-ligand-structures_example_out.json
@@ -297,26 +297,75 @@
"unknown_atoms": []
}
},
- "model": "model.pdb",
- "reference": "reference.cif.gz",
- "model-biounit": null,
- "reference-biounit": null,
- "fault-tolerant": false,
- "residue-number-alignment": true,
- "substructure-match": false,
- "coverage-delta": 0.2,
- "max-symmetries": 10000.0,
- "min-pep-length": 6,
- "min-nuc-length": 4,
- "chem-group-seqid-thresh": 95.0,
- "chem-map-seqid-thresh": 70.0,
- "seqres": null,
- "trg_seqres_mapping": null,
- "lddt-pli-radius": 6.0,
- "lddt-pli-add-mdl-contacts": true,
- "radius": 4.0,
- "lddt-lp-radius": 15.0,
- "full-bs-search": false,
+ "arguments": {
+ "model": "model.pdb",
+ "model_ligands": [
+ "model_ligand-1.sdf",
+ "model_ligand-2.sdf",
+ "model_ligand-3.sdf"
+ ],
+ "reference": "reference.cif.gz",
+ "reference_ligands": null,
+ "output": "compare-ligand-structures_example_out.json",
+ "model_format": null,
+ "reference_format": null,
+ "output_format": "json",
+ "output_by_model_ligand": false,
+ "csv_extra_header": null,
+ "csv_extra_data": null,
+ "model_biounit": null,
+ "reference_biounit": null,
+ "fault_tolerant": false,
+ "residue_number_alignment": true,
+ "substructure_match": false,
+ "coverage_delta": 0.2,
+ "verbosity": 2,
+ "full_results": false,
+ "lddt_pli": true,
+ "lddt_pli_radius": 6.0,
+ "lddt_pli_add_mdl_contacts": true,
+ "rmsd": true,
+ "radius": 4.0,
+ "lddt_lp_radius": 15.0,
+ "full_bs_search": false,
+ "max_symmetries": 10000.0,
+ "min_pep_length": 6,
+ "min_nuc_length": 4,
+ "chem_group_seqid_thresh": 95.0,
+ "chem_map_seqid_thresh": 70.0,
+ "seqres": null,
+ "trg_seqres_mapping": null
+ },
+ "log": [
+ {
+ "message": "Loading data",
+ "level": "Script"
+ },
+ {
+ "message": "Computing LDDT-PLI scores",
+ "level": "Script"
+ },
+ {
+ "message": "Computing pairwise scores for all 3 x 3 ligands",
+ "level": "Script"
+ },
+ {
+ "message": "Computing ligand assignment",
+ "level": "Script"
+ },
+ {
+ "message": "Computing BiSyRMSD scores",
+ "level": "Script"
+ },
+ {
+ "message": "Computing pairwise scores for all 3 x 3 ligands",
+ "level": "Script"
+ },
+ {
+ "message": "Computing ligand assignment",
+ "level": "Script"
+ }
+ ],
"ost_version": "2.10.0",
"status": "SUCCESS"
-}
+}
\ No newline at end of file
diff --git a/examples/scoring/compare-structures_example_out.json b/examples/scoring/compare-structures_example_out.json
index 9746c579210655935b64a8551e008643f8643d38..6b4255e301ec4e01a46593c2eb2d854d7ea54002 100644
--- a/examples/scoring/compare-structures_example_out.json
+++ b/examples/scoring/compare-structures_example_out.json
@@ -542,23 +542,82 @@
"per_interface_qs_best": [
0.907
],
- "model": "model.pdb",
- "reference": "reference.cif.gz",
- "fault_tolerant": false,
- "model_biounit": null,
- "reference_biounit": null,
- "residue_number_alignment": true,
- "enforce_consistency": false,
- "cad_exec": null,
- "usalign_exec": null,
- "lddt_no_stereochecks": false,
- "min_pep_length": 6,
- "min_nuc_length": 4,
- "lddt_add_mdl_contacts": false,
- "lddt_inclusion_radius": 15.0,
- "dockq_capri_peptide": false,
- "seqres": null,
- "trg_seqres_mapping": null,
+ "arguments": {
+ "model": "model.pdb",
+ "reference": "reference.cif.gz",
+ "output": "compare-structures_example_out.json",
+ "model_format": null,
+ "reference_format": null,
+ "model_biounit": null,
+ "reference_biounit": null,
+ "residue_number_alignment": true,
+ "enforce_consistency": false,
+ "dump_structures": false,
+ "dump_suffix": "_compare_structures",
+ "fault_tolerant": false,
+ "chain_mapping": null,
+ "lddt": true,
+ "local_lddt": true,
+ "aa_local_lddt": false,
+ "bb_lddt": false,
+ "bb_local_lddt": false,
+ "ilddt": false,
+ "cad_score": false,
+ "local_cad_score": false,
+ "cad_exec": null,
+ "usalign_exec": null,
+ "oum": false,
+ "qs_score": true,
+ "dockq": false,
+ "dockq_capri_peptide": false,
+ "ics": false,
+ "ics_trimmed": false,
+ "ips": false,
+ "ips_trimmed": false,
+ "rigid_scores": false,
+ "patch_scores": false,
+ "tm_score": false,
+ "lddt_no_stereochecks": false,
+ "n_max_naive": 40320,
+ "dump_aligned_residues": false,
+ "dump_pepnuc_alns": false,
+ "dump_pepnuc_aligned_residues": false,
+ "min_pep_length": 6,
+ "min_nuc_length": 4,
+ "verbosity": 2,
+ "lddt_add_mdl_contacts": false,
+ "lddt_inclusion_radius": 15.0,
+ "chem_group_seqid_thresh": 95.0,
+ "chem_map_seqid_thresh": 70.0,
+ "seqres": null,
+ "trg_seqres_mapping": null
+ },
+ "log": [
+ {
+ "message": "Loading data",
+ "level": "Script"
+ },
+ {
+ "message": "Cleaning up input structures",
+ "level": "Script"
+ },
+ {
+ "message": "Computing chain mapping",
+ "level": "Script"
+ },
+ {
+ "message": "Computing all-atom LDDT",
+ "level": "Script"
+ },
+ {
+ "message": "Computing global QS-score",
+ "level": "Script"
+ },
+ {
+ "message": "Computing per-interface QS-score",
+ "level": "Script"
+ }
+ ],
"ost_version": "2.10.0",
"status": "SUCCESS"
}
\ No newline at end of file