Interface IReactionMechanism

    • Method Detail

      • initiate

        IReaction initiate​(IAtomContainerSet atomContainerSet,
                           ArrayList<IAtom> atomList,
                           ArrayList<IBond> bondList)
                    throws CDKException
        Initiates the process for the given mechanism. The atoms to apply are mapped between reactants and products.
        atomContainerSet -
        atomList - The list of atoms taking part in the mechanism
        bondList - The list of bonds taking part in the mechanism
        The Reaction mechanism
        CDKException - if an error occurs during the reaction process. See documentation for individual reaction processes