Package org.openscience.cdk.reaction.mechanism

Class RemovingSEofBMechanism

java.lang.Object

org.openscience.cdk.reaction.mechanism.RemovingSEofBMechanism

All Implemented Interfaces:

IReactionMechanism

public class RemovingSEofBMechanism
extends Object
implements IReactionMechanism

This mechanism extracts a single electron from a bonding orbital which located in an bond. It could have single, double as triple order. It returns the reaction mechanism which has been cloned the IAtomContainer with a decrease of the order of the bond and a ISingleElectron more.

Author:

miguelrojasch

Source code:

main

Belongs to CDK module:

reaction

Created on:

2008-02-10

Constructor Summary

Constructors

Constructor	Description
RemovingSEofBMechanism()

Method Summary

Modifier and Type	Method	Description
IReaction	initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)	Initiates the process for the given mechanism.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

RemovingSEofBMechanism

public RemovingSEofBMechanism()

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 atoms. The first atom receives the charge and the second the single electron

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