Class RemovingSEofNBMechanism

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

public class RemovingSEofNBMechanism extends Object implements IReactionMechanism
This mechanism extracts a single electron from a non-bonding orbital which located in a ILonePair container. It returns the reaction mechanism which has been cloned the IAtomContainer with an ILonPair electron less and an ISingleElectron more.
Author:
miguelrojasch
Source code:
main
Belongs to CDK module:
reaction
Created on:
2008-02-10
  • Constructor Details

    • RemovingSEofNBMechanism

      public RemovingSEofNBMechanism()
  • 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 one atom
      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