org.openscience.cdk.qsar.descriptors.bond
Class IPBondLearningDescriptor

java.lang.Object
  extended by org.openscience.cdk.qsar.AbstractBondDescriptor
      extended by org.openscience.cdk.qsar.descriptors.bond.IPBondLearningDescriptor
All Implemented Interfaces:
IBondDescriptor, IDescriptor

@TestClass(value="org.openscience.cdk.qsar.descriptors.bond.IPBondLearningDescriptorTest")
public class IPBondLearningDescriptor
extends AbstractBondDescriptor

This class returns the ionization potential of a Bond. It is based on a function which is extracted from Weka(J48) from experimental values (NIST data).

This descriptor uses these parameters:

Name Default Description
no parameters

Author:
Miguel Rojas
Belongs to the set:
qsar-descriptors
Created on:
2006-05-26
Belongs to CDK module:
qsarionpot
Dictionary pointer(s):
ionizationPotential in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:ionizationPotential]
Source code:
HEAD

Constructor Summary
IPBondLearningDescriptor()
          Constructor for the IPBondLearningDescriptor object
 
Method Summary
 DescriptorValue calculate(IBond bond, IAtomContainer atomContainer)
          This method calculates the ionization potential of a bond.
 String[] getDescriptorNames()
          Returns an array of names for each descriptor value calculated.
 String[] getParameterNames()
          Gets the parameterNames attribute of the IPBondLearningDescriptor object.
 Object[] getParameters()
          Gets the parameters attribute of the IPBondLearningDescriptor object.
 Object getParameterType(String name)
          Gets the parameterType attribute of the IPBondLearningDescriptor object.
 DescriptorSpecification getSpecification()
          Gets the specification attribute of the IPBondLearningDescriptor object
 void setParameters(Object[] params)
          This descriptor does have any parameter.
 
Methods inherited from class org.openscience.cdk.qsar.AbstractBondDescriptor
cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
 
Methods inherited from class java.lang.Object
equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Constructor Detail

IPBondLearningDescriptor

public IPBondLearningDescriptor()
Constructor for the IPBondLearningDescriptor object

Method Detail

getSpecification

@TestMethod(value="testGetSpecification")
public DescriptorSpecification getSpecification()
Gets the specification attribute of the IPBondLearningDescriptor object

Returns:
The specification value

setParameters

@TestMethod(value="testSetParameters_arrayObject")
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

@TestMethod(value="testGetParameters")
public Object[] getParameters()
Gets the parameters attribute of the IPBondLearningDescriptor object.

Returns:
The parameters value
See Also:
setParameters(java.lang.Object[])

getDescriptorNames

@TestMethod(value="testNamesConsistency")
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 decsriptor (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

@TestMethod(value="testCalculate_IBond_IAtomContainer,testIPDescriptor_1,testIPDescriptor_2,testIPDescriptor_3")
public DescriptorValue calculate(IBond bond,
                                                 IAtomContainer atomContainer)
This method calculates the ionization potential of a bond.

Parameters:
atomContainer - Parameter is the IAtomContainer.
bond - A IBond for which this descriptor should be calculated
Returns:
The ionization potential

getParameterNames

@TestMethod(value="testGetParameterNames")
public String[] getParameterNames()
Gets the parameterNames attribute of the IPBondLearningDescriptor object.

Returns:
The parameterNames value

getParameterType

@TestMethod(value="testGetParameterType_String")
public Object getParameterType(String name)
Gets the parameterType attribute of the IPBondLearningDescriptor object.

Parameters:
name - Description of the Parameter
Returns:
An Object of class equal to that of the parameter being requested