INNER CODE UNIT · Python

non_trivial

Electrostatics/pdb2pqr · pdb2pqr/main.py:712

def non_trivial(args, biomolecule, ligand, definition, is_cif):
    """Perform a non-trivial PDB2PQR run.

    .. todo::
       These routines should be generalized to biomolecules; none of them are
       specific to biomolecules.

    :param args:  command-line arguments
    :type args:  argparse.Namespace
    :param biomolecule:  biomolecule
    :type biomolecule:  Biomolecule
    :param ligand:  ligand object or None
    :type ligand:  Mol2Molecule
    :param definition:  topology definition
    :type definition:  Definition
    :param is_cif:  indicates whether file is CIF format
    :type is_cif:  bool
    :raises ValueError:  for missing atoms that prevent debumping

View source record →