org.openscience.cdk.qsar.descriptors.atomic

Class IPAtomicLearningDescriptor

java.lang.Object

org.openscience.cdk.qsar.AbstractAtomicDescriptor

org.openscience.cdk.qsar.descriptors.atomic.IPAtomicLearningDescriptor

All Implemented Interfaces:

IAtomicDescriptor, IDescriptor

Deprecated.

@Deprecated
public class IPAtomicLearningDescriptor
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:

master

Belongs to CDK module:

qsarionpot

Created on:

2006-05-26

Constructor Summary

Constructors

Constructor and Description
IPAtomicLearningDescriptor() Deprecated. Constructor for the IPAtomicLearningDescriptor object.

Method Summary

Modifier and Type	Method and Description
DescriptorValue	calculate(IAtom atom, IAtomContainer container) Deprecated. This method calculates the ionization potential of an atom.
String[]	getDescriptorNames() Deprecated. Returns an array of names for each descriptor value calculated.
String[]	getParameterNames() Deprecated. Gets the parameterNames attribute of the IPAtomicLearningDescriptor object.
Object[]	getParameters() Deprecated. Gets the parameters attribute of the IPAtomicLearningDescriptor object.
Object	getParameterType(String name) Deprecated. Gets the parameterType attribute of the IPAtomicLearningDescriptor object.
DescriptorSpecification	getSpecification() Deprecated. Gets the specification attribute of the IPAtomicLearningDescriptor object
void	initialise(IChemObjectBuilder builder) Default implementation of initialise allows optional override.
void	setParameters(Object[] params) Deprecated. This descriptor does have any parameter.

Methods inherited from class org.openscience.cdk.qsar.AbstractAtomicDescriptor

cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from interface org.openscience.cdk.qsar.IDescriptor

initialise

Constructor Detail

IPAtomicLearningDescriptor

public IPAtomicLearningDescriptor()

Deprecated.

Constructor for the IPAtomicLearningDescriptor object.

Method Detail

getSpecification

public DescriptorSpecification getSpecification()

Deprecated.

Gets the specification attribute of the IPAtomicLearningDescriptor object

Returns:

The specification value

setParameters

public void setParameters(Object[] params)
                   throws CDKException

Deprecated.

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()

Deprecated.

Gets the parameters attribute of the IPAtomicLearningDescriptor object.

Returns:

The parameters value

See Also:

setParameters(java.lang.Object[])

getDescriptorNames

public String[] getDescriptorNames()

Deprecated.

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)

Deprecated.

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()

Deprecated.

Gets the parameterNames attribute of the IPAtomicLearningDescriptor object.

Returns:

The parameterNames value

getParameterType

public Object getParameterType(String name)

Deprecated.

Gets the parameterType attribute of the IPAtomicLearningDescriptor 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