OEMMFF94PartialChargesΒΆ

bool OEMMFF94PartialCharges(OEMolBase &mol)

Assigns MMFF94 partial charges. Requires a prior call of OEMMFFAtomTypes. Charge 0.0 is assigned to any atom missing proper MMFF94 atom type. Returns true when charges are successfully assigned.

Note

This function assigns silently zero charges to all atoms if MMFF94 atom types are not assigned to the passed molecule.

Hint

We highly recommmend to assign MMFF partial charges to a molecule by calling the OEAssignPartialCharges function with the OECharges.MMFF94 parameter.