INNER CODE UNIT · Python
is_repairable
Electrostatics/pdb2pqr · pdb2pqr/main.py:461
def is_repairable(biomolecule, has_ligand):
"""Determine if the biomolecule can be (or needs to be) repaired.
:param biomolecule: biomolecule object
:type biomolecule: biomol.Biomolecule
:param has_ligand: does the system contain a ligand?
:type has_ligand: bool
:return: indication of whether biomolecule can be repaired
:rtype: bool
:raises ValueError: if there are insufficient heavy atoms or a significant
part of the biomolecule is missing
"""
num_heavy = biomolecule.num_heavy
num_missing = biomolecule.num_missing_heavy
if num_heavy == 0:
if not has_ligand:
err = (
"No biomolecule heavy atoms found and no ligand present. "