OEMMFF94InitialChargesΒΆ

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

We highly recommmend to assign initial MMFF charges to a molecule by calling the OEAssignPartialCharges function with the OECharges::Initial parameter.