Class TautomerizationReaction

  • All Implemented Interfaces:

    public class TautomerizationReaction
    extends ReactionEngine
    implements IReactionProcess

    IReactionProcess which produces a tautomerization chemical reaction. 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

    X=Y-Z-H => X(H)-Y=Z

    Below you have an example how to initiate the mechanism.

    It is processed by the HeterolyticCleavageMechanism class

      IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet();
      setOfReactants.addAtomContainer(new AtomContainer());
      IReactionProcess type = new TautomerizationReaction();
      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 specify the reaction in a fixed point.


    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.

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

      • TautomerizationReaction

        public TautomerizationReaction()
        Constructor of the TautomerizationReaction object.