org.openscience.cdk.reaction.mechanism

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:

master

Belongs to CDK module:

reaction

Created on:

2008-02-10

Constructor Summary

Constructors

Constructor and Description
RemovingSEofNBMechanism()

Method Summary

Modifier and Type	Method and 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 Detail

RemovingSEofNBMechanism

public RemovingSEofNBMechanism()

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 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