Class IPAtomicHOSEDescriptor

java.lang.Object
org.openscience.cdk.qsar.AbstractAtomicDescriptor
org.openscience.cdk.qsar.descriptors.atomic.IPAtomicHOSEDescriptor
All Implemented Interfaces:
IAtomicDescriptor, IDescriptor

public class IPAtomicHOSEDescriptor extends AbstractAtomicDescriptor
This class returns the ionization potential of an atom containing lone pair electrons. It is based on a decision tree which is extracted from Weka(J48) from experimental values. Up to now is only possible predict for Cl,Br,I,N,P,O,S Atoms and they are not belong to conjugated system or not adjacent to an double bond.
Parameters for this descriptor:
Name Default Description
no parameters
Author:
Miguel Rojas
Dictionary pointer(s):
ionizationPotential in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:ionizationPotential]
Source code:
main
Belongs to CDK module:
qsaratomic
Created on:
2006-05-26
  • Constructor Details

    • IPAtomicHOSEDescriptor

      public IPAtomicHOSEDescriptor()
      Constructor for the IPAtomicHOSEDescriptor object.
  • Method Details

    • getSpecification

      public DescriptorSpecification getSpecification()
      Gets the specification attribute of the IPAtomicHOSEDescriptor 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 IPAtomicHOSEDescriptor 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(IAtom atom, IAtomContainer container)
      This method calculates the ionization potential of an atom.
      Parameters:
      atom - The IAtom to ionize.
      container - Parameter is the IAtomContainer.
      Returns:
      The ionization potential. Not possible the ionization.
    • getParameterNames

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

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