OEMMFF94InitialCharges

bool OEMMFF94InitialCharges(OEMolBase &mol)

Assigns integral or fractional formal atomic charges (for example +1/3 on guanidinium nitrogens), which are used in MMFF94 force field for obtaining final partial atomic charges applying bond charge increments. 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

OEMMFF94InitialCharges is a low-level function, we highly recommend to assigning MMFF initial charges to a molecule by calling the OEAssignCharges function with the OEInitialCharges class of the Quacpac TK.