diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures index 112f8deaabeb414597f94a7900061a5c21921873..bd7631f5b589212bed277f9403e5cfd3311eb407 100644 --- a/actions/ost-compare-ligand-structures +++ b/actions/ost-compare-ligand-structures @@ -35,7 +35,7 @@ are exempt from this restriction, meaning any arbitrary ligand can be assessed. Output can be written in two format: JSON (default) or CSV, controlled by the --output-format/-of argument. -Without additional options, the JSON ouput is a dictionary with three keys: +Without additional options, the JSON ouput is a dictionary with four keys: * "model_ligands": A list of ligands in the model. If ligands were provided explicitly with --model-ligands, elements of the list will be the paths to @@ -48,6 +48,7 @@ Without additional options, the JSON ouput is a dictionary with three keys: * "status": SUCCESS if everything ran through. In case of failure, the only content of the JSON output will be \"status\" set to FAILURE and an additional key: "traceback". + * "ost_version": The OpenStructure version used for computation. Each score is opt-in and the respective results are available in three keys: @@ -850,6 +851,7 @@ def _Main(): cleaned_reference, cleaned_reference_ligands, args) + out["ost_version"] = ost.__version__ out["status"] = "SUCCESS" if args.output_format == "json": with open(args.output, 'w') as fh: diff --git a/actions/ost-compare-structures b/actions/ost-compare-structures index ff61152855ada2f9708edcbece4dda43952488fa..a93452aae29c7dd1fd3aaa8337922e759121883c 100644 --- a/actions/ost-compare-structures +++ b/actions/ost-compare-structures @@ -61,6 +61,7 @@ results: * "min_nuc_length" * "lddt_add_mdl_contacts" * "dockq_capri_peptide" + * "ost_version" The pairwise sequence alignments are computed with Needleman-Wunsch using BLOSUM62 (NUC44 for nucleotides). Many benchmarking scenarios preprocess the @@ -963,6 +964,7 @@ def _Main(): out["min_nuc_length"] = args.min_nuc_length out["lddt_add_mdl_contacts"] = args.lddt_add_mdl_contacts out["dockq_capri_peptide"] = args.dockq_capri_peptide + out["ost_version"] = ost.__version__ out["status"] = "SUCCESS" with open(args.output, 'w') as fh: json.dump(out, fh, indent=4, sort_keys=False)