Class AdductionProtonPBReaction

  • All Implemented Interfaces:
    IReactionProcess

    public class AdductionProtonPBReaction
    extends ReactionEngine
    implements IReactionProcess

    IReactionProcess which produces a protonation to double bond. As most commonly encountered, this reaction results in the formal migration of a hydrogen atom or proton, accompanied by a switch of a single bond and adjacent double bond

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

    Below you have an example how to initiate the mechanism.

    It is processed by the AdductionPBMechanism class

      IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
      setOfReactants.addAtomContainer(new AtomContainer());
      IReactionProcess type = new AdductionProtonLPReaction();
      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 specify 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 specified then the reaction process will try to find automatically the possible reaction centers.

    Author:
    Miguel Rojas
    See Also:
    AdductionPBMechanism
    Source code:
    main
    Belongs to CDK module:
    reaction
    Created on:
    2008-02-11
    • Constructor Detail

      • AdductionProtonPBReaction

        public AdductionProtonPBReaction()
        Constructor of the AdductionProtonPBReaction object.