public class HeterolyticCleavageSBReaction extends ReactionEngine implements IReactionProcess
IReactionProcess which a bond is broken displacing the electron to one of the atoms. The mechanism will produce one atom with excess of charge and the other one deficiency. Depending of the bond order, the bond will be removed or simply the order decreased. As there are two directions for displacing a bond in a polar manner, each case is investigated twice:
A-B => [A+] + |[B-]
A-B => |[A-] + [B+]
It will not be created structures no possible, e.g; C=O => [C-][O+].
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 HeterolyticCleavageSBReaction();
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.
HeterolyticCleavageMechanismmechanism, paramsMap, paramsMap2| Constructor and Description |
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HeterolyticCleavageSBReaction()
Constructor of the HeterolyticCleavageSBReaction object.
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| Modifier and Type | Method and Description |
|---|---|
ReactionSpecification |
getSpecification()
Gets the specification attribute of the HeterolyticCleavageSBReaction object.
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IReactionSet |
initiate(IAtomContainerSet reactants,
IAtomContainerSet agents)
Initiate process.
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getParameterClass, getParameterList, setParameterListclone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, waitgetParameterClass, getParameterList, setParameterListpublic HeterolyticCleavageSBReaction()
public ReactionSpecification getSpecification()
getSpecification in interface IReactionProcesspublic IReactionSet initiate(IAtomContainerSet reactants, IAtomContainerSet agents) throws CDKException
initiate in interface IReactionProcessreactants - reactants of the reactionagents - agents of the reaction (Must be in this case null)CDKException - Description of the ExceptionCopyright © 2022. All rights reserved.