Interface IReactionProcess

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
  • Method Details

    • getSpecification

      ReactionSpecification getSpecification()
      Returns a Map 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
    • 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

      List<IParameterReact> getParameterList()
      Returns the current parameter values.
      Returns:
      A List of Object containing the name and the type of the parameter
      See Also:
    • 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 - An IAtomContainerSet for which this process should be initiate.
      agents - An IAtomContainerSet 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
    • getParameterClass

      IParameterReact getParameterClass(Class<?> paramClass)
      Return the IParameterReact if it exists given the class.
      Parameters:
      paramClass - The class
      Returns:
      The IParameterReact