Package org.openscience.cdk.qsar

Class DescriptorValue

java.lang.Object

org.openscience.cdk.qsar.DescriptorValue

All Implemented Interfaces:

Serializable

public class DescriptorValue
extends Object
implements Serializable

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

See Also:

• Serialized Form

Source code:

main

Belongs to CDK module:

standard

Constructor Summary

Constructors

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

Method Summary

Modifier and Type	Method	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

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

Constructor Details

DescriptorValue

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

Construct 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 descriptors

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)

Construct 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 descriptors

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 occurred during descriptor calculation

Method Details

getSpecification

public DescriptorSpecification getSpecification()

getParameters

public Object[] getParameters()

getParameterNames

public String[] getParameterNames()

getValue

public IDescriptorResult getValue()

getException

public Exception getException()

getNames

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 X0, X1, ..., XN where X is a prefix and 0, 1, ..., 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 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.