Class HeterolyticCleavageMechanism

  • All Implemented Interfaces:
    IReactionMechanism

    public class HeterolyticCleavageMechanism
    extends Object
    implements IReactionMechanism
    This mechanism displaces the chemical bond to an Atom. Generating one with excess charge and the other with deficiency. It returns the reaction mechanism which has been cloned the IAtomContainer.
    Author:
    miguelrojasch
    Source code:
    main
    Belongs to CDK module:
    reaction
    Created on:
    2008-02-10
    • Constructor Detail

      • HeterolyticCleavageMechanism

        public HeterolyticCleavageMechanism()
    • 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
        Parameters:
        atomContainerSet -
        atomList - The list of atoms taking part in the mechanism. Only allowed two atoms. The first atom receives the positive charge charge and the second negative charge
        bondList - The list of bonds taking part in the mechanism. Only allowed one bond
        Returns:
        The Reaction mechanism
        Throws:
        CDKException - if an error occurs during the reaction process. See documentation for individual reaction processes