Package org.openscience.cdk.reaction.mechanism

Class HeterolyticCleavageMechanism

java.lang.Object

org.openscience.cdk.reaction.mechanism.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 Summary

Constructors

Constructor	Description
HeterolyticCleavageMechanism()

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

HeterolyticCleavageMechanism

public HeterolyticCleavageMechanism()

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 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