Class RadicalSiteHrGammaReaction

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

public class RadicalSiteHrGammaReaction extends ReactionEngine implements IReactionProcess

This reaction could be represented as [A*]-C1-C2-C3[H] => A([H])-C1-C2-[C3*]. Due to the single electron of atom A the proton is moved.

It is processed by the RadicalSiteRearrangementMechanism class

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

The rearrangements are not possible with the atomtype is inside of a ring

Author:
Miguel Rojas
See Also:
Source code:
main
Belongs to CDK module:
reaction
Created on:
2006-10-20
  • Constructor Details

    • RadicalSiteHrGammaReaction

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