org.openscience.cdk.reaction.type

Class HomolyticCleavageReaction

java.lang.Object

org.openscience.cdk.reaction.ReactionEngine

org.openscience.cdk.reaction.type.HomolyticCleavageReaction

All Implemented Interfaces:

IReactionProcess

public class HomolyticCleavageReaction
extends ReactionEngine
implements IReactionProcess

IReactionProcess which breaks the bond homogeneously leading to radical ions. It is also called homogeneous bond-breaking.Depending of the bond order, the bond will be removed or simply the order decreased.

A-B => [A*] + [B*]

It is processed by the HomolyticCleavageMechanism class

  IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
  setOfReactants.addAtomContainer(new AtomContainer());
  IReactionProcess type = new HomolyticCleavageReaction();
  Object[] params = {Boolean.FALSE};
    type.setParameters(params);
  IReactionSet setOfReactions = type.initiate(setOfReactants, null);
  

We have the possibility to localize the reactive center. Good method if you want to localize the reaction in a fixed point

atoms[0].setFlag(CDKConstants.REACTIVE_CENTER,true);

Moreover you must put the parameter Boolean.TRUE

If the reactive center is not localized then the reaction process will try to find automatically the possible reactive center.

Author:

Miguel Rojas

See Also:

HomolyticCleavageMechanism

Source code:

master

Belongs to CDK module:

reaction

Created on:

2006-10-27

Field Summary

Fields inherited from class org.openscience.cdk.reaction.ReactionEngine

mechanism, paramsMap, paramsMap2

Constructor Summary

Constructors

Constructor and Description
HomolyticCleavageReaction() Constructor of the HomolyticCleavageReaction object.

Method Summary

Methods

Modifier and Type	Method and Description
ReactionSpecification	getSpecification() Gets the specification attribute of the HomolyticCleavageReaction object.
IReactionSet	initiate(IAtomContainerSet reactants, IAtomContainerSet agents) Initiate process.

Methods inherited from class org.openscience.cdk.reaction.ReactionEngine

getParameterClass, getParameterList, setParameterList

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.openscience.cdk.reaction.IReactionProcess

getParameterClass, getParameterList, setParameterList

Constructor Detail

HomolyticCleavageReaction

public HomolyticCleavageReaction()

Constructor of the HomolyticCleavageReaction object.

Method Detail

getSpecification

public ReactionSpecification getSpecification()

Gets the specification attribute of the HomolyticCleavageReaction object.

Specified by:

getSpecification in interface IReactionProcess

Returns:

The specification value

initiate

public IReactionSet initiate(IAtomContainerSet reactants,
                    IAtomContainerSet agents)
                      throws CDKException

Initiate process. It is needed to call the addExplicitHydrogensToSatisfyValency from the class tools.HydrogenAdder.

Specified by:

initiate in interface IReactionProcess

Parameters:

reactants - reactants of the reaction.

agents - agents of the reaction (Must be in this case null).

Returns:

the set of reactions.

Throws:

CDKException - Description of the Exception