Class RadicalSiteRrDeltaReaction

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

public class RadicalSiteRrDeltaReaction extends ReactionEngine implements IReactionProcess

This reaction could be represented as [A*]-(C)_5-C6[R] => A([R])-(C_5)-[C6*]. Due to the single electron of atom A the R is moved.

It is processed by the RadicalSiteRearrangementMechanism class

  IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
  setOfReactants.addAtomContainer(new AtomContainer());
  IReactionProcess type = new RadicalSiteRrDeltaReaction();
  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:
2006-10-20
  • Constructor Details

    • RadicalSiteRrDeltaReaction

      public RadicalSiteRrDeltaReaction()
      Constructor of the RadicalSiteRrDeltaReaction object
  • Method Details