INNER CODE UNIT · Python

run_pkaani

Electrostatics/pdb2pqr · pdb2pqr/main.py:621

def run_pkaani(args, biomolecule):
    """Run a pKa-ANI calculation.

    :param args:  command-line arguments
    :type args:  argparse.Namespace
    :param biomolecule:  biomolecule object
    :type biomolecule:  Biomolecule
    :return:  (DataFrame-convertible table of assigned pKa values,
               pKa information from pKa-ANI)
    :rtype:  list of OrderedDicts
    """
    if any(
        residue.ins_code not in (None, "", " ", ".", "?")
        for residue in biomolecule.residues
    ):
        raise RuntimeError(
            "pKa-ANI cannot distinguish residue insertion codes; "
            "use PROPKA for this structure."

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