Class RearrangementChargeMechanism

  • All Implemented Interfaces:

    public class RearrangementChargeMechanism
    extends Object
    implements IReactionMechanism

    This mechanism displaces the charge(radical, charge + or charge -) because of a double bond which is associated. It returns the reaction mechanism which has been cloned the IAtomContainer.

    This reaction could be represented as [A*]-Y=Z => A=Z-[Y*]

    Source code:
    Belongs to CDK module:
    Created on:
    • Constructor Detail

      • RearrangementChargeMechanism

        public RearrangementChargeMechanism()
    • Method Detail

      • initiate

        public 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.
        Specified by:
        initiate in interface IReactionMechanism
        atomContainerSet -
        atomList - The list of atoms taking part in the mechanism. Only allowed two three. The first atom is the atom which must contain the charge to be moved, the second is the atom which is in the middle and the third is the atom which acquires the new charge
        bondList - The list of bonds taking part in the mechanism. Only allowed two bond. The first bond is the bond to increase the order and the second is the bond to decrease the order It is the bond which is moved
        The Reaction mechanism
        CDKException - if an error occurs during the reaction process. See documentation for individual reaction processes