Class TautomerizationMechanism

java.lang.Object
org.openscience.cdk.reaction.mechanism.TautomerizationMechanism
All Implemented Interfaces:
IReactionMechanism

public class TautomerizationMechanism extends Object implements IReactionMechanism

This mechanism produces the tautomerization chemical reaction between two tautomers. It returns the reaction mechanism which has been cloned the IAtomContainer.

This reaction could be represented as X=Y-Z-H => X(H)-Y=Z

Author:
miguelrojasch
Source code:
main
Belongs to CDK module:
reaction
Created on:
2008-02-10
  • Constructor Details

    • TautomerizationMechanism

      public TautomerizationMechanism()
  • Method Details

    • initiate

      public IReaction initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList) throws CDKException
      Initiates the process for the given mechanism. The atoms and bonds to apply are mapped between reactants and products.
      Specified by:
      initiate in interface IReactionMechanism
      Parameters:
      atomContainerSet -
      atomList - The list of atoms taking part in the mechanism. Only allowed fourth atoms.
      bondList - The list of bonds taking part in the mechanism. Only allowed two bond. The first bond is the bond to decrease the order and the second is the bond to increase the order It is the bond which is moved
      Returns:
      The Reaction mechanism
      Throws:
      CDKException - if an error occurs during the reaction process. See documentation for individual reaction processes