Class IPMolecularLearningDescriptor

    • Constructor Detail

      • IPMolecularLearningDescriptor

        public IPMolecularLearningDescriptor()
        Deprecated.
        Constructor for the IPMolecularLearningDescriptor object
    • Method Detail

      • getSpecification

        public DescriptorSpecification getSpecification()
        Deprecated.
        Gets the specification attribute of the IPMolecularLearningDescriptor object
        Specified by:
        getSpecification in interface IDescriptor
        Returns:
        The specification value
      • getDescriptorNames

        public String[] getDescriptorNames()
        Deprecated.
        Description copied from interface: IDescriptor
        Returns an array of names for each descriptor value calculated. Many descriptors return multiple values. In general it is useful for the descriptor to indicate the names for each value. In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix and 1, 2, ..., N are the indices. On the other hand it is also possible to return other arbitrary names, which should be documented in the Javadocs for the descriptor (e.g., the CPSA descriptor). Note that by default if a descriptor returns a single value (such as ALOGPDescriptor the return array will have a single element
        Specified by:
        getDescriptorNames in interface IDescriptor
        Returns:
        An array of descriptor names, equal in length to the number of descriptor calculated..
      • calculatePlus

        public DescriptorValue calculatePlus​(IAtomContainer container)
                                      throws CDKException
        Deprecated.
        It calculates the 1,2,.. ionization energies of a molecule.
        Parameters:
        container - AtomContainer
        Returns:
        The 1, 2, .. ionization energies
        Throws:
        CDKException - Possible Exceptions
      • getDescriptorResultType

        public IDescriptorResult getDescriptorResultType()
        Deprecated.
        Returns the specific type of the DescriptorResult object. The return value from this method really indicates what type of result will be obtained from the DescriptorValue object. Note that the same result can be achieved by interrogating the DescriptorValue object; this method allows you to do the same thing, without actually calculating the descriptor.
        Specified by:
        getDescriptorResultType in interface IMolecularDescriptor
        Returns:
        an object that implements the IDescriptorResult interface indicating the actual type of values returned by the descriptor in the DescriptorValue object
      • getParameterNames

        public String[] getParameterNames()
        Deprecated.
        Gets the parameterNames attribute of the IPMolecularLearningDescriptor object
        Specified by:
        getParameterNames in interface IDescriptor
        Returns:
        The parameterNames value
      • getParameterType

        public Object getParameterType​(String name)
        Deprecated.
        Gets the parameterType attribute of the IPMolecularLearningDescriptor object
        Specified by:
        getParameterType in interface IDescriptor
        Parameters:
        name - Description of the Parameter
        Returns:
        The parameterType value
      • initialise

        public void initialise​(IChemObjectBuilder builder)
        Default implementation of initialise allows optional override.
        Specified by:
        initialise in interface IDescriptor
        Parameters:
        builder - chem object build