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
Charge 0.0 is assigned to any atom missing proper MMFF94 atom type.
true when charges are successfully assigned.
This function assigns silently zero charges to all atoms if MMFF94 atom types are not assigned to the passed molecule.