SharingChargeDBReaction (cdk 2.9 API)

java.lang.Object
- org.openscience.cdk.reaction.ReactionEngine
- - org.openscience.cdk.reaction.type.SharingChargeDBReaction

All Implemented Interfaces:

IReactionProcess
```
public class SharingChargeDBReaction
extends ReactionEngine
implements IReactionProcess
```
IReactionProcess which participate in movement resonance. This reaction could be represented as [A+]=B => A|-[B+]. Due to deficiency of charge of the atom A, the double bond is displaced to atom A.

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 SharingChargeDBReaction();
  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:
main

Belongs to CDK module:
reaction

Created on:

2006-05-05

Field Summary
- Fields inherited from class org.openscience.cdk.reaction.ReactionEngine
  mechanism, paramsMap, paramsMap2

Constructor Summary

Constructors
Constructor Description

SharingChargeDBReaction()
Constructor of the SharingChargeDBReaction object.

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`ReactionSpecification`	`getSpecification()`	Gets the specification attribute of the SharingChargeDBReaction 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
  - SharingChargeDBReaction
```
public SharingChargeDBReaction()
```
    Constructor of the SharingChargeDBReaction object.
- Method Detail
  - getSpecification
```
public ReactionSpecification getSpecification()
```
    Gets the specification attribute of the SharingChargeDBReaction 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