INNER CODE UNIT · Python
miss_frac
Electrostatics/pdb2pqr · pdb2pqr/main.py:494
miss_frac = float(num_missing) / float(num_heavy)
if miss_frac > REPAIR_LIMIT:
error = f"This PDB file is missing too many ({num_missing} out of "
error += f"{num_heavy:d}, {miss_frac:g}) "
error += "heavy atoms to accurately repair the file."
error += f"The current repair limit is set at {REPAIR_LIMIT:g}. "
error += "You may also see this message if PDB2PQR does not have "
error += "parameters for enough residues in your biomolecule."
_LOGGER.error(error)
return False
return True
def drop_water(pdblist):
"""Drop waters from a list of PDB records.
.. todo:: this module is already too long but this function fits better
here. Other possible place would be utilities.