diff --git a/translate2modelcif.py b/translate2modelcif.py index b286d83c46e609b89bd29231903ba28d519c227e..892077961cfe401217c88ecf34a81b0db6109d63 100644 --- a/translate2modelcif.py +++ b/translate2modelcif.py @@ -293,14 +293,17 @@ def _get_protocol_steps_and_software(): def _get_title(gene_names): """Get a title for this modelling experiment.""" - # ToDo [input]: Add title return f"Predicted interaction between {' and '.join(gene_names)}" -def _get_model_details(): +def _get_model_details(gene_names): """Get the model description.""" - # ToDo [input]: Add model_details - return "struct.pdbx_model_details" + return ( + f"Dimer model generated for {' and '.join(gene_names)}, produced " + + "using AlphaFold-Multimer (AlphaFold v2.2.0) as implemented by " + + "ColabFold (v1.2.0) which uses MMseqs2 for MSA generation (UniRef90 " + + "+ Environmental)." + ) def _get_sequence(chn): @@ -386,7 +389,7 @@ def _fetch_upkb_entry(up_ac): dt_flds[0], "%d-%b-%Y" ) elif line.startswith("GN Name="): - data["up_gn"] = line[len("GN Name="):].split(";")[0] + data["up_gn"] = line[len("GN Name=") :].split(";")[0] data["up_gn"] = data["up_gn"].split("{")[0].strip() # we have not seen isoforms in the data set, yet, so we just set them to '.' @@ -615,7 +618,6 @@ def _create_interaction_json(): data = {} data["audit_authors"] = _get_audit_authors() - data["model_details"] = _get_model_details() return data @@ -629,6 +631,7 @@ def _create_model_json(data, pdb_file, up_acs): for i in data["target_entities"]: gns.append(i["up_gn"]) data["title"] = _get_title(gns) + data["model_details"] = _get_model_details(gns) return ost_ent