bool OEMMFFAtomTypes(OEMolBase &mol)

Assigns MMFF94 integer atom type to atoms in passed molecule. Returns true when all atom types are successfully assigned.

The correct atom typing requires the following conditions:

  • The molecule has to have explicit hydrogens.
  • The molecule has to have (MMFF) aromaticity model.


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