def _add_charge_props(mol: oechem.OEMol, charged_copy: oechem.OEMol,
am1_results: oequacpac.OEAM1Results):
"""
Adds data from AM1 results to the given molecule. After this method is
called, the molecule will have a danceprops.DANCE_CHARGED_COPY_KEY
data storing the charged copy of the molecule. On that charged copy,
each bond will have a danceprops.DANCE_BOND_ORDER_KEY data telling its
Wiberg bond order.
"""
for bond in charged_copy.GetBonds():
bond.SetData(
danceprops.DANCE_BOND_ORDER_KEY,
am1_results.GetBondOrder(bond.GetBgnIdx(), bond.GetEndIdx()))
mol.SetData(danceprops.DANCE_CHARGED_COPY_KEY, charged_copy)
def set_dance_property(mol: oechem.OEMol, key: int):
"""
Sets the DANCE_PROPS_KEY data of a molecule.
"""
mol.SetData(DANCE_PROPS_KEY, key)