Class AtomTypeCharges

    • Method Detail

      • setCharges

        public IAtomContainer setCharges​(IAtomContainer atomContainer)
                                  throws Exception
        Sets initial charges for atom types. +1 for cationic atom types -1 for anionic atom types carboxylic oxygen -0.5 phosphorylic oxygen -0.66 sulfanilic oxygen -0.5 or to formal charge (which must be determined elsewhere or set manually) polycations are not handled by this approach
        atomContainer - AtomContainer
        AtomContainer with set charges
        Exception - Description of the Exception