Package org.openscience.cdk.qsar.descriptors.atomic

Class InductiveAtomicSoftnessDescriptor

java.lang.Object
org.openscience.cdk.qsar.AbstractAtomicDescriptor
org.openscience.cdk.qsar.descriptors.atomic.InductiveAtomicSoftnessDescriptor
All Implemented Interfaces:
IAtomicDescriptor, IDescriptor
public class InductiveAtomicSoftnessDescriptor extends AbstractAtomicDescriptor implements IAtomicDescriptor
Inductive atomic softness of an atom in a polyatomic system can be defined as charge delocalizing ability. Only works with 3D coordinates, which must be calculated beforehand.

Table 1 - Parameters for this descriptor
Name Default Description
no parameters
Author:
mfe4
Dictionary pointer(s):
atomicSoftness in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:atomicSoftness]
Source code:
main
Belongs to CDK module:
qsaratomic
Created on:
2004-11-03

  • Constructor Details

  • Method Details

    • getSpecification

      public DescriptorSpecification getSpecification()
      Gets the specification attribute of the InductiveAtomicSoftnessDescriptor object
      Specified by:
      getSpecification in interface IDescriptor
      Returns:
      The specification value

    • setParameters

      public void setParameters(Object[] params) throws CDKException
      This descriptor does have any parameter.
      Specified by:
      setParameters in interface IDescriptor
      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 InductiveAtomicSoftnessDescriptor object
      Specified by:
      getParameters in interface IDescriptor
      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
      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 ac)
      It is needed to call the addExplicitHydrogensToSatisfyValency method from the class tools.HydrogenAdder, and 3D coordinates.
      Specified by:
      calculate in interface IAtomicDescriptor
      Parameters:
      atom - The IAtom for which the DescriptorValue is requested
      ac - AtomContainer
      Returns:
      a double with polarizability of the heavy atom

    • getParameterNames

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

    • getParameterType

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