Package org.openscience.cdk.reaction.type

Class TautomerizationReaction

java.lang.Object
org.openscience.cdk.reaction.ReactionEngine
org.openscience.cdk.reaction.type.TautomerizationReaction
All Implemented Interfaces:
IReactionProcess
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};
    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:
Created on:
2008-02-11

  • Constructor Details

    • TautomerizationReaction

      public TautomerizationReaction()
      Constructor of the TautomerizationReaction object.

  • Method Details