Package org.openscience.cdk.reaction
Interface IReactionProcess
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- All Known Implementing Classes:
AdductionProtonLPReaction
,AdductionProtonPBReaction
,AdductionSodiumLPReaction
,CarbonylEliminationReaction
,ElectronImpactNBEReaction
,ElectronImpactPDBReaction
,ElectronImpactSDBReaction
,HeterolyticCleavagePBReaction
,HeterolyticCleavageSBReaction
,HomolyticCleavageReaction
,HyperconjugationReaction
,PiBondingMovementReaction
,RadicalChargeSiteInitiationHReaction
,RadicalChargeSiteInitiationReaction
,RadicalSiteHrAlphaReaction
,RadicalSiteHrBetaReaction
,RadicalSiteHrDeltaReaction
,RadicalSiteHrGammaReaction
,RadicalSiteInitiationHReaction
,RadicalSiteInitiationReaction
,RadicalSiteRrAlphaReaction
,RadicalSiteRrBetaReaction
,RadicalSiteRrDeltaReaction
,RadicalSiteRrGammaReaction
,RearrangementAnionReaction
,RearrangementCationReaction
,RearrangementLonePairReaction
,RearrangementRadicalReaction
,SharingAnionReaction
,SharingChargeDBReaction
,SharingChargeSBReaction
,SharingLonePairReaction
,TautomerizationReaction
public interface IReactionProcess
Classes that implement this interface are Reactions types.- Author:
- Miguel Rojas
- Source code:
- main
- Belongs to CDK module:
- reaction
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Method Summary
All Methods Instance Methods Abstract Methods Modifier and Type Method Description IParameterReact
getParameterClass(Class<?> paramClass)
Return the IParameterReact if it exists given the class.List<IParameterReact>
getParameterList()
Returns the current parameter values.ReactionSpecification
getSpecification()
Returns aMap
which specifies which reaction is implemented by this class.IReactionSet
initiate(IAtomContainerSet reactants, IAtomContainerSet agents)
Initiates the process for the given Reaction.void
setParameterList(List<IParameterReact> params)
Sets the parameters for this reaction.
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Method Detail
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getSpecification
ReactionSpecification getSpecification()
Returns aMap
which specifies which reaction is implemented by this class. These fields are used in the map:- Specification-Reference: refers to an entry in a unique dictionary or web page
- Implementation-Title: anything
- Implementation-Identifier: a unique identifier for this version of this class
- Implementation-Vendor: CDK, JOELib, or anything else
- Returns:
- An object containing the reaction specification
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setParameterList
void setParameterList(List<IParameterReact> params) throws CDKException
Sets the parameters for this reaction. Must be done before calling calculate as the parameters influence the calculation outcome.- Parameters:
params
- A List of Objects containing the parameters for this reaction. The key must be included into the Dictionary reacton-processes- Throws:
CDKException
- if invalid number of type of parameters are passed to it- See Also:
getParameterList()
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getParameterList
List<IParameterReact> getParameterList()
Returns the current parameter values.- Returns:
- A List of Object containing the name and the type of the parameter
- See Also:
setParameterList(java.util.List<org.openscience.cdk.reaction.type.parameters.IParameterReact>)
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initiate
IReactionSet initiate(IAtomContainerSet reactants, IAtomContainerSet agents) throws CDKException
Initiates the process for the given Reaction. Optionally, parameters may be set which can affect the course of the process.- Parameters:
reactants
- AnIAtomContainerSet
for which this process should be initiate.agents
- AnIAtomContainerSet
for which this process should be initiate.- Returns:
- the set of reactions.
- Throws:
CDKException
- if an error occurs during the reaction process. See documentation for individual reaction processes
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getParameterClass
IParameterReact getParameterClass(Class<?> paramClass)
Return the IParameterReact if it exists given the class.- Parameters:
paramClass
- The class- Returns:
- The IParameterReact
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