diff --git a/pdb2pqr/main.py b/pdb2pqr/main.py index e490469e..e839adeb 100644 --- a/pdb2pqr/main.py +++ b/pdb2pqr/main.py @@ -509,13 +509,15 @@ def run_propka(args, biomolecule): lines = io.print_biomolecule_atoms( atomlist=biomolecule.atoms, chainflag=args.keep_chain, pdbfile=True ) - with NamedTemporaryFile("wt", suffix=".pdb", delete=False) as pdb_file: + with NamedTemporaryFile("wt", suffix=".pdb") as pdb_file: for line in lines: pdb_file.write(line) pdb_path = pdb_file.name - parameters = pk_in.read_parameter_file(args.parameters, Parameters()) - molecule = MolecularContainer(parameters, args) - molecule = pk_in.read_molecule_file(pdb_path, molecule) + + parameters = pk_in.read_parameter_file(args.parameters, Parameters()) + molecule = MolecularContainer(parameters, args) + molecule = pk_in.read_molecule_file(pdb_path, molecule) + molecule.calculate_pka() # Extract pKa information from PROPKA