Class PiBondingMovementReaction

  • All Implemented Interfaces:

    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};
      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


    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.

    Miguel Rojas
    Source code:
    Belongs to CDK module:
    Created on:
    • Constructor Detail

      • PiBondingMovementReaction

        public PiBondingMovementReaction()
        Constructor of the PiBondingMovementReaction object