Class SharingChargeDBReaction

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:
Source code:
main
Belongs to CDK module:
reaction
Created on:
2006-05-05
  • Constructor Details

    • SharingChargeDBReaction

      public SharingChargeDBReaction()
      Constructor of the SharingChargeDBReaction object.
  • Method Details