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 recommend assigning MMFF partial charges to a molecule by calling the
OEAssignCharges function with the
OEMMFF94Charges class of the Quacpac TK.