Class Mmff

    • Constructor Detail

      • Mmff

        public Mmff()
    • Method Detail

      • assignAtomTypes

        public boolean assignAtomTypes​(IAtomContainer mol)
        Assign MMFF Symbolic atom types. The symbolic type can be accessed with IAtomType.getAtomTypeName(). An atom of unknown type is assigned the symbolic type 'UNK'. All atoms, including hydrogens must be explicitly represented.
        mol - molecule
        all atoms had a type assigned
      • clearProps

        public void clearProps​(IAtomContainer mol)
        Clear all transient properties assigned by this class. Assigned charges and atom type names remain set.
        mol - molecule