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

Class BondPartialTChargeDescriptor

java.lang.Object
org.openscience.cdk.qsar.AbstractBondDescriptor
org.openscience.cdk.qsar.descriptors.bond.BondPartialTChargeDescriptor
All Implemented Interfaces:
IBondDescriptor, IDescriptor
public class BondPartialTChargeDescriptor extends AbstractBondDescriptor
The calculation of bond total Partial charge is calculated determining the difference the Partial Total 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:
Dictionary pointer(s):
bondPartialTCharge in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:bondPartialTCharge]
Created on:
2006-05-18

  • Constructor Details

    • BondPartialTChargeDescriptor

      public BondPartialTChargeDescriptor()
      Constructor for the BondPartialTChargeDescriptor object.

  • Method Details

    • getSpecification

      public DescriptorSpecification getSpecification()
      Gets the specification attribute of the BondPartialTChargeDescriptor 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:

    • getParameters

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

    • 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 total 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 BondPartialTChargeDescriptor object.
      Returns:
      The parameterNames value

    • getParameterType

      public Object getParameterType(String name)
      Gets the parameterType attribute of the BondPartialTChargeDescriptor 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