Class PiBondingMovementReaction

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

public class PiBondingMovementReaction extends ReactionEngine implements IReactionProcess

IReactionProcess which tries to reproduce the delocalization of electrons which are unsaturated bonds from conjugated rings. Only is allowed those movements which produces from neutral to neutral structures and not take account the possible movements influenced from lone pairs, or empty orbitals. This movements are typically from rings without any access or deficiency of charge and have a even number of atoms.

The reaction don't care if the product are the same in symmetry.

  IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
  setOfReactants.addAtomContainer(new AtomContainer());
  IReactionProcess type = new PiBondingMovementReaction();
  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
Source code:
main
Belongs to CDK module:
reaction
Created on:
2007-02-02
  • Constructor Details

    • PiBondingMovementReaction

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