Class RearrangementCationReaction

java.lang.Object
org.openscience.cdk.reaction.ReactionEngine
org.openscience.cdk.reaction.type.RearrangementCationReaction
All Implemented Interfaces:
IReactionProcess

public class RearrangementCationReaction extends ReactionEngine implements IReactionProcess

IReactionProcess which participate in movement resonance. This reaction could be represented as [A+]-B=C => A=B-[c+]. Due to deficiency of charge of the atom A, the double bond is desplaced.

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

 LonePairElectronChecker 

It is processed by the RearrangementChargeMechanism class

  IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
  setOfReactants.addAtomContainer(new AtomContainer());
  IReactionProcess type = new RearrangementCationReaction();
  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 posible reactive center.

Author:
Miguel Rojas
See Also:
Source code:
main
Belongs to CDK module:
reaction
Created on:
2006-05-05
  • Constructor Details

    • RearrangementCationReaction

      public RearrangementCationReaction()
      Constructor of the RearrangementCharge2Reaction object
  • Method Details