public class RadicalSiteRrBetaReaction extends ReactionEngine implements IReactionProcess
This reaction could be represented as [A*]-(C)_3-C4[R] => A([R])-(C_3)-[C4*]. Due to the single electron of atom A the R is moved.
It is processed by the RadicalSiteRearrangementMechanism class
IAtomContainerSet setOfReactants = DefaultChemObjectBuilder.getInstance().newAtomContainerSet(); setOfReactants.addAtomContainer(new AtomContainer()); IReactionProcess type = new RadicalSiteRrBetaReaction(); 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 localize 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 localized then the reaction process will try to find automatically the possible reactive center.
RadicalSiteRearrangementMechanism
mechanism, paramsMap, paramsMap2
Constructor and Description |
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RadicalSiteRrBetaReaction()
Constructor of the RadicalSiteRrBetaReaction object
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Modifier and Type | Method and Description |
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ReactionSpecification |
getSpecification()
Gets the specification attribute of the RadicalSiteRrBetaReaction object
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IReactionSet |
initiate(IAtomContainerSet reactants,
IAtomContainerSet agents)
Initiate process.
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getParameterClass, getParameterList, setParameterList
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
getParameterClass, getParameterList, setParameterList
public RadicalSiteRrBetaReaction()
public ReactionSpecification getSpecification()
getSpecification
in interface IReactionProcess
public IReactionSet initiate(IAtomContainerSet reactants, IAtomContainerSet agents) throws CDKException
initiate
in interface IReactionProcess
reactants
- reactants of the reaction.agents
- agents of the reaction (Must be in this case null).CDKException
- Description of the ExceptionCopyright © 2021. All rights reserved.