Class AdductionProtonPBReaction

java.lang.Object
org.openscience.cdk.reaction.ReactionEngine
org.openscience.cdk.reaction.type.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:
Source code:
main
Belongs to CDK module:
reaction
Created on:
2008-02-11
  • Constructor Details

    • AdductionProtonPBReaction

      public AdductionProtonPBReaction()
      Constructor of the AdductionProtonPBReaction object.
  • Method Details