org.openscience.cdk.reaction.mechanism

Class TautomerizationMechanism

java.lang.Object

org.openscience.cdk.reaction.mechanism.TautomerizationMechanism

All Implemented Interfaces:

IReactionMechanism

public class TautomerizationMechanism
extends Object
implements IReactionMechanism

This mechanism produces the tautomerization chemical reaction between two tautomers. It returns the reaction mechanism which has been cloned the IAtomContainer.

This reaction could be represented as X=Y-Z-H => X(H)-Y=Z

Author:

miguelrojasch

Source code:

master

Belongs to CDK module:

reaction

Created on:

2008-02-10

Constructor Summary

Constructors

Constructor and Description
TautomerizationMechanism()

Method Summary

Methods

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

TautomerizationMechanism

public TautomerizationMechanism()

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 and bonds 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 fourth atoms.

bondList - The list of bonds taking part in the mechanism. Only allowed two bond. The first bond is the bond to decrease the order and the second is the bond to increase 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