Class ElectronImpactSDBReaction

  • All Implemented Interfaces:
    IReactionProcess

    public class ElectronImpactSDBReaction
    extends ReactionEngine
    implements IReactionProcess

    IReactionProcess which make an electron impact for Sigma Bond Dissociation.

    This reaction type is a representation of the processes which occurs in the mass spectrometer.

      IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
      setOfReactants.addAtomContainer(new AtomContainer());
      IReactionProcess type = new ElectronImpactSDBReaction();
      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:
    RemovingSEofBMechanism
    Source code:
    main
    Belongs to CDK module:
    reaction
    Created on:
    2006-04-01
    • Constructor Detail

      • ElectronImpactSDBReaction

        public ElectronImpactSDBReaction()
        Constructor of the ElectronImpactSDBReaction object.