Class ReactionEngine

java.lang.Object
org.openscience.cdk.reaction.ReactionEngine
Direct Known Subclasses:
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 class ReactionEngine extends Object

The base class for all chemical reactions objects in this cdk. It provides methods for adding parameters

Author:
Miguel Rojas
Source code:
main
Belongs to CDK module:
reaction
Created on:
2008-02-01
  • Field Details

  • Constructor Details

    • ReactionEngine

      public ReactionEngine()
      Constructor of the ReactionEngine object.
  • Method Details

    • setParameterList

      public void setParameterList(List<IParameterReact> params) throws CDKException
      Returns the current parameter Map 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

      public List<IParameterReact> getParameterList()
      Returns the current parameter values.
      Returns:
      A List of Object containing the name and the type of the parameter
      See Also:
    • getParameterClass

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