Class AtomHybridizationDescriptor

    • Constructor Detail

      • AtomHybridizationDescriptor

        public AtomHybridizationDescriptor()
    • 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
        Returns:
        An array of descriptor names, equal in length to the number of descriptor calculated..
      • calculate

        public DescriptorValue calculate​(IAtom atom,
                                         IAtomContainer container)
        This method calculates the hybridization of an atom.
        Specified by:
        calculate in interface IAtomicDescriptor
        Parameters:
        atom - The IAtom for which the DescriptorValue is requested
        container - Parameter is the atom container.
        Returns:
        The hybridization
      • getParameterNames

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

        public Object getParameterType​(String name)
        Gets the parameterType attribute of the VdWRadiusDescriptor object.
        Specified by:
        getParameterType in interface IDescriptor
        Parameters:
        name - Description of the Parameter
        Returns:
        An Object of class equal to that of the parameter being requested
      • initialise

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