Class HomolyticCleavageReaction

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

public class HomolyticCleavageReaction extends ReactionEngine implements IReactionProcess

IReactionProcess which breaks the bond homogeneously leading to radical ions. It is also called homogeneous bond-breaking.Depending of the bond order, the bond will be removed or simply the order decreased.

A-B => [A*] + [B*]

It is processed by the HomolyticCleavageMechanism class

  IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
  setOfReactants.addAtomContainer(new AtomContainer());
  IReactionProcess type = new HomolyticCleavageReaction();
  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:
2006-10-27
  • Constructor Details

    • HomolyticCleavageReaction

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