Package org.openscience.cdk.qsar.descriptors.bond

Class BondPartialPiChargeDescriptor

  • All Implemented Interfaces:
    IBondDescriptor, IDescriptor
    public class BondPartialPiChargeDescriptor
extends AbstractBondDescriptor
    The calculation of bond-pi Partial charge is calculated determining the difference the Partial Pi Charge on atoms A and B of a bond. Based in Gasteiger Charge.
    Parameters for this descriptor:
    Name Default Description
    bondPosition 0 The position of the target bond
    Author:
    Miguel Rojas
    See Also:
    PartialPiChargeDescriptor
    Dictionary pointer(s):
    bondPartialPiCharge in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:bondPartialPiCharge]
    Source code:
    main
    Belongs to CDK module:
    qsarbond
    Created on:
    2006-05-18

    • Constructor Detail

      • BondPartialPiChargeDescriptor

        public BondPartialPiChargeDescriptor()
        Constructor for the BondPartialPiChargeDescriptor object.

    • Method Detail

      • getSpecification

        public DescriptorSpecification getSpecification()
        Gets the specification attribute of the BondPartialPiChargeDescriptor object.
        Returns:
        The specification value

      • setParameters

        public void setParameters​(Object[] params)
                   throws CDKException
        This descriptor does have any parameter.
        Parameters:
        params - An array of Object containing the parameters for this descriptor
        Throws:
        CDKException - if invalid number of type of parameters are passed to it
        See Also:
        IDescriptor.getParameters()

      • getParameters

        public Object[] getParameters()
        Gets the parameters attribute of the BondPartialPiChargeDescriptor object.
        Returns:
        The parameters value
        See Also:
        setParameters(java.lang.Object[])

      • 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
        Returns:
        An array of descriptor names, equal in length to the number of descriptor calculated..

      • calculate

        public DescriptorValue calculate​(IBond bond,
                                 IAtomContainer ac)
        The method calculates the bond-pi Partial charge of a given bond It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder.
        Parameters:
        ac - AtomContainer
        bond - A IBond for which this descriptor should be calculated
        Returns:
        return the sigma electronegativity

      • getParameterNames

        public String[] getParameterNames()
        Gets the parameterNames attribute of the BondPartialPiChargeDescriptor object.
        Returns:
        The parameterNames value

      • getParameterType

        public Object getParameterType​(String name)
        Gets the parameterType attribute of the BondPartialPiChargeDescriptor object.
        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