public IAtomContainer assignMMFF94PartialCharges ( IAtomContainer ac ) throws CDKException { if ( ! mmff . assignAtomTypes ( ac ) ) throw new CDKException ( "Molecule had an atom of unknown MMFF type" ) ; mmff . partialCharges ( ac ) ; mmff . clearProps ( ac ) ; for ( IAtom atom : ac . atoms ( ) ) atom . setProperty ( MMFF_94_CHARGE , atom . getCharge ( ) ) ; return ac ; }
Main method which assigns MMFF94 partial charges