Class PiElectronegativityDescriptor

    • Constructor Detail

      • PiElectronegativityDescriptor

        public PiElectronegativityDescriptor()
        Constructor for the PiElectronegativityDescriptor object
    • Method Detail

      • getDescriptorNames

        public String[] getDescriptorNames()
        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
        An array of descriptor names, equal in length to the number of descriptor calculated..
      • calculate

        public DescriptorValue calculate​(IAtom atom,
                                         IAtomContainer atomContainer)
        The method calculates the pi electronegativity of a given atom It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.
        Specified by:
        calculate in interface IAtomicDescriptor
        atom - The IAtom for which the DescriptorValue is requested
        atomContainer - AtomContainer
        return the pi electronegativity
      • getParameterNames

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

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

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