Class RearrangementChargeMechanism

java.lang.Object
org.openscience.cdk.reaction.mechanism.RearrangementChargeMechanism
All Implemented Interfaces:
IReactionMechanism

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*]

Author:
miguelrojasch
Source code:
main
Belongs to CDK module:
reaction
Created on:
2008-02-10
  • Constructor Details

    • RearrangementChargeMechanism

      public RearrangementChargeMechanism()
  • Method Details

    • 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 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
      Returns:
      The Reaction mechanism
      Throws:
      CDKException - if an error occurs during the reaction process. See documentation for individual reaction processes