org.openscience.cdk.qsar.descriptors.molecular
Class WienerNumbersDescriptor

java.lang.Object
  org.openscience.cdk.qsar.descriptors.molecular.WienerNumbersDescriptor

All Implemented Interfaces:

IDescriptor, IMolecularDescriptor

@TestClass(value="org.openscience.cdk.qsar.descriptors.molecular.WienerNumbersDescriptorTest")
public class WienerNumbersDescriptor
extends Object
implements IMolecularDescriptor

This descriptor calculates the Wiener numbers. This includes the Wiener Path number and the Wiener Polarity Number.
Further information is given in Wiener path number: half the sum of all the distance matrix entries; Wiener polarity number: half the sum of all the distance matrix entries with a value of 3. For more information see Todeschini R, Consonni V, Handbook of Molecular Descriptors, In: Mannhold R, Kubinyi H, Timmermann H (Eds.), Methods and Principles in Medicinal Chemistry, Vol. 11, Wiley-VCH 2000, Weinheim, New York.

This descriptor uses no parameters.

This descriptor works properly with AtomContainers whose atoms contain implicit hydrogens or explicit hydrogens. Returns the following values

1. WPATH - weiner path number
2. WPOL - weiner polarity number

This descriptor uses these parameters:

Name	Default	Description
		no parameters

Author:

mfe4

Belongs to the set:

qsar-descriptors

Keywords:

Wiener number

Created on:

December 7, 2004, 2004-11-03

Belongs to CDK module:

qsarmolecular

Dictionary pointer(s):

wienerNumbers in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:wienerNumbers]

Source code:

HEAD

Constructor Summary

WienerNumbersDescriptor()
Constructor for the WienerNumbersDescriptor object.

Method Summary

DescriptorValue	calculate(IAtomContainer atomContainer) Calculate the Wiener numbers.
String[]	getDescriptorNames() Returns an array of names for each descriptor value calculated.
IDescriptorResult	getDescriptorResultType() Returns the specific type of the DescriptorResult object.
String[]	getParameterNames() Gets the parameterNames attribute of the WienerNumbersDescriptor object.
Object[]	getParameters() Gets the parameters attribute of the WienerNumbersDescriptor object.
Object	getParameterType(String name) Gets the parameterType attribute of the WienerNumbersDescriptor object.
DescriptorSpecification	getSpecification() Returns a Map which specifies which descriptor is implemented by this class.
void	setParameters(Object[] params) Sets the parameters attribute of the WienerNumbersDescriptor object.

Methods inherited from class java.lang.Object

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

Constructor Detail

WienerNumbersDescriptor

public WienerNumbersDescriptor()

Constructor for the WienerNumbersDescriptor object.

Method Detail

getSpecification

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

Returns a Map which specifies which descriptor is implemented by this class. These fields are used in the map:

• Specification-Reference: refers to an entry in a unique dictionary
• Implementation-Title: anything
• Implementation-Identifier: a unique identifier for this version of this class
• Implementation-Vendor: CDK, JOELib, or anything else

Specified by:

getSpecification in interface IDescriptor

Returns:

An object containing the descriptor specification

setParameters

@TestMethod(value="testSetParameters_arrayObject")
public void setParameters(Object[] params)
                   throws CDKException

Sets the parameters attribute of the WienerNumbersDescriptor object. This descriptor does not take any parameters

Specified by:

setParameters in interface IDescriptor

Parameters:

params - The new parameters value

Throws:

CDKException - This method will not throw any exceptions

See Also:

getParameters()

getParameters

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

Gets the parameters attribute of the WienerNumbersDescriptor object. This descriptor does not return any parameters

Specified by:

getParameters in interface IDescriptor

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

Specified by:

getDescriptorNames in interface IDescriptor

Returns:

An array of descriptor names, equal in length to the number of descriptor calculated..

calculate

@TestMethod(value="testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtomContainer atomContainer)

Calculate the Wiener numbers.

Specified by:

calculate in interface IMolecularDescriptor

Parameters:

atomContainer - The IAtomContainer for which this descriptor is to be calculated

Returns:

wiener numbers as array of 2 doubles

getDescriptorResultType

@TestMethod(value="testGetDescriptorResultType")
public IDescriptorResult getDescriptorResultType()

Returns the specific type of the DescriptorResult object.

The return value from this method really indicates what type of result will be obtained from the DescriptorValue object. Note that the same result can be achieved by interrogating the DescriptorValue object; this method allows you to do the same thing, without actually calculating the descriptor.

Specified by:

getDescriptorResultType in interface IMolecularDescriptor

Returns:

an object that implements the IDescriptorResult interface indicating the actual type of values returned by the descriptor in the DescriptorValue object

getParameterNames

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

Gets the parameterNames attribute of the WienerNumbersDescriptor object. This descriptor does not return any parameters

Specified by:

getParameterNames in interface IDescriptor

Returns:

The parameterNames value

getParameterType

@TestMethod(value="testGetParameterType_String")
public Object getParameterType(String name)

Gets the parameterType attribute of the WienerNumbersDescriptor object.

Specified by:

getParameterType in interface IDescriptor

Parameters:

name - Description of the Parameter

Returns:

An Object of class equal to that of the parameter being requested