+URL = "http://biosig.unimelb.edu.au/mmcsm_na/api/prediction_single"
+ pdb_file = args.pdb_file
+ pdb_accession = args.pdb_accession
+ mutation_list = args.mutation_list
+ pdb_to_submit = {"pdb_file": pdb_file}
+ "pdb_accession": pdb_accession,
+ "mutation_list": mutation_list,
+ req = requests.post(URL, files=pdb_to_submit, data=params)
+if __name__ == "__main__":
+ parser = argparse.ArgumentParser(description='Job submission for single prediction - mmCSM-NA')
+ parser.add_argument('--pdb_file', dest='pdb_file', type=argparse.FileType('r'), help='PDB file', required=False, default=None)
+ parser.add_argument('--pdb_accession', dest='pdb_accession', type=str, help='4-digit PDB code', required=False, default=None)
+ parser.add_argument('--mutation_list', dest='mutation_list', type=str, help='Mutation code AA_FROM RESIDUE_NUMBER AA_TO - e.g.: E346K')
+ parser.add_argument('--na_type', dest='na_type', type=str, help='Nucliec acid type')
+ args = parser.parse_args()
+ if args.pdb_accession == None and args.pdb_file == None:
+ print('usage: main.py [-h] [--pdb_file PDB_FILE] [--pdb_accession PDB_ACCESSION]')
+ print('[--mutation_list MUTATION_LIST] [--na_type NA_TYPE]')
+ print('main.py: error: missing arguments: Please provide --pdb_file or --pdb_accession')