org.openscience.cdk.qsar

Class DescriptorValue

java.lang.Object

org.openscience.cdk.qsar.DescriptorValue

All Implemented Interfaces:

Serializable

@TestClass(value="org.openscience.cdk.qsar.DescriptorValueTest")
public class DescriptorValue
extends Object
implements Serializable

Class that is used to store descriptor values as IChemObject properties.

See Also:

Serialized Form

Constructor Summary

Constructors

Constructor and Description
DescriptorValue(DescriptorSpecification specification, String[] parameterNames, Object[] parameterSettings, IDescriptorResult value, String[] descriptorNames) Constrct a descriptor value object, representing the numeric values as well as parameters and provenance.
DescriptorValue(DescriptorSpecification specification, String[] parameterNames, Object[] parameterSettings, IDescriptorResult value, String[] descriptorNames, Exception exception) Constrct a descriptor value object, representing the numeric values as well as parameters and provenance.

Method Summary

Methods

Modifier and Type	Method and Description
Exception	getException()
String[]	getNames() Returns an array of names for each descriptor value calculated.
String[]	getParameterNames()
Object[]	getParameters()
DescriptorSpecification	getSpecification()
IDescriptorResult	getValue()

Methods inherited from class java.lang.Object

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

Constructor Detail

DescriptorValue

public DescriptorValue(DescriptorSpecification specification,
               String[] parameterNames,
               Object[] parameterSettings,
               IDescriptorResult value,
               String[] descriptorNames)

Constrct a descriptor value object, representing the numeric values as well as parameters and provenance. This constructor should be used when there has been no error during the descriptor calculation

Parameters:

specification - The specification

parameterNames - The parameter names for the decriptors

parameterSettings - The parameter settings

value - The actual values

descriptorNames - The names of the values

DescriptorValue

public DescriptorValue(DescriptorSpecification specification,
               String[] parameterNames,
               Object[] parameterSettings,
               IDescriptorResult value,
               String[] descriptorNames,
               Exception exception)

Constrct a descriptor value object, representing the numeric values as well as parameters and provenance. This constructor should be used when there has been an error during the descriptor calculation

Parameters:

specification - The specification

parameterNames - The parameter names for the decriptors

parameterSettings - The parameter settings

value - The actual values

descriptorNames - The names of the values

exception - The exception object that should have been caught if an error occured during decriptor calculation

Method Detail

getSpecification

@TestMethod(value="testGetSpecification")
public DescriptorSpecification getSpecification()

getParameters

@TestMethod(value="testGetParameters")
public Object[] getParameters()

getParameterNames

@TestMethod(value="testGetParameterNames")
public String[] getParameterNames()

getValue

@TestMethod(value="testGetValue")
public IDescriptorResult getValue()

getException

@TestMethod(value="testGetException")
public Exception getException()

getNames

@TestMethod(value="testGetNames")
public String[] getNames()

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. When a descriptor creates a DescriptorValue object, it should supply an array of names equal in length to the number of descriptor calculated.

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

In case a descriptor creates a DescriptorValue object with no names, this method will generate a set of names based on the DescriptorSpecification object supplied at instantiation.

Returns:

An array of descriptor names.