org.openscience.cdk.reaction.type

Class CarbonylEliminationReaction

java.lang.Object

org.openscience.cdk.reaction.ReactionEngine

org.openscience.cdk.reaction.type.CarbonylEliminationReaction

All Implemented Interfaces:

IReactionProcess

public class CarbonylEliminationReaction
extends ReactionEngine
implements IReactionProcess

IReactionProcess which participate mass spectrum process. This reaction could be represented as RC-C#[O+] => R[C] + |C#[O+]

Make sure that the molecule has the correspond lone pair electrons for each atom. You can use the method:

 LonePairElectronChecker 

It is processed by the HeterolyticCleavageMechanism class

  IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
  setOfReactants.addAtomContainer(new AtomContainer());
  IReactionProcess type = new CarbonylEliminationReaction();
  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:

HeterolyticCleavageMechanism

Source code:

master

Belongs to CDK module:

reaction

Created on:

2006-10-16

Field Summary

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

mechanism, paramsMap, paramsMap2

Constructor Summary

Constructors

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

Method Summary

Methods

Modifier and Type	Method and Description
ReactionSpecification	getSpecification() Gets the specification attribute of the CarbonylEliminationReaction 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

CarbonylEliminationReaction

public CarbonylEliminationReaction()

Constructor of the CarbonylEliminationReaction object.

Method Detail

getSpecification

public ReactionSpecification getSpecification()

Gets the specification attribute of the CarbonylEliminationReaction object.

Specified by:

getSpecification in interface IReactionProcess

Returns:

The specification value

initiate

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

Initiate process.

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