Class TautomerizationMechanism
- java.lang.Object
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- org.openscience.cdk.reaction.mechanism.TautomerizationMechanism
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- 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
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Constructor Summary
Constructors Constructor Description TautomerizationMechanism()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description IReaction
initiate(IAtomContainerSet atomContainerSet, ArrayList<IAtom> atomList, ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
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Method Detail
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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 interfaceIReactionMechanism
- 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
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