OEMMFF94PartialCharges

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

OEMMFF94PartialCharges is a low-level function, we highly recommend to assigning MMFF partial charges to a molecule by calling the OEAssignCharges function with the OEMMFF94Charges class of the Quacpac TK.