Interface IReactionProcess

    • Method Detail

      • 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
        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.
        params - A List of Objects containing the parameters for this reaction. The key must be included into the Dictionary reacton-processes
        CDKException - if invalid number of type of parameters are passed to it
        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.
        reactants - An IAtomContainerSet for which this process should be initiate.
        agents - An IAtomContainerSet for which this process should be initiate.
        the set of reactions.
        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.
        paramClass - The class
        The IParameterReact