diff --git a/ippisite/ippidb/management/commands/compute_compound_properties.py b/ippisite/ippidb/management/commands/compute_compound_properties.py index 363ccddec1393ce9b30d8703dd35d92665970dfc..aab26ffd236fbd86fb123ade3da43166531a08f5 100644 --- a/ippisite/ippidb/management/commands/compute_compound_properties.py +++ b/ippisite/ippidb/management/commands/compute_compound_properties.py @@ -222,7 +222,7 @@ class Command(BaseCommand): json.dump(pc_properties_dict, fh, indent=4) fh.close() self.stderr.write(self.style.SUCCESS(f"Properties added for compounds {smiles_dict_chunk.keys()} in JSON file: {json_file}")) - + # report and update database property_mapping = { "CanonicalSmile": ("canonical_smile", str), "IUPAC": ("iupac_name", str), @@ -296,7 +296,6 @@ class Command(BaseCommand): f"Error setting property {ippidb_prop} to {item[galaxy_prop]} in compound {compound.id}" ) ) - # if {key: value for key, value in ippidb_dict.items() if key in computed_properties}['tpsa']!={key: value for key, value in galaxy_dict.items() if key in computed_properties}['tpsa']: properties_list.append(ippidb_dict) properties_list.append(galaxy_dict) properties_df = pd.DataFrame(properties_list) @@ -304,5 +303,4 @@ class Command(BaseCommand): properties_df.sort_index(inplace=True) if options["xls"]: properties_df.to_excel(options["xls"].name) - print(properties_df) self.stderr.write(self.style.SUCCESS("All done!"))