org.openscience.cdk.qsar.descriptors.molecular

Class WienerNumbersDescriptor

java.lang.Object

org.openscience.cdk.qsar.AbstractMolecularDescriptor

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

All Implemented Interfaces:

IDescriptor, IMolecularDescriptor

public class WienerNumbersDescriptor
extends AbstractMolecularDescriptor
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 (Wiener, Harry. Journal of the American Chemical Society. 1947. 69, ?Authors?, Persepectives in Drug Discovery and Design, Methods and Principles in Medicinal Chemistry, Ch. , 2000, 11:?-?, Eds. Mannhold, R. and Kubinyi, H. and Timmermann, H.).

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 does not have any parameters.

Author:

mfe4

Dictionary pointer(s):

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

Source code:

master

Belongs to CDK module:

qsarmolecular

Keywords:

Wiener number

Created on:

December 7, 2004, 2004-11-03

Constructor Summary

Constructors

Constructor and Description
WienerNumbersDescriptor() Constructor for the WienerNumbersDescriptor object.

Method Summary

Modifier and Type	Method and Description
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	initialise(IChemObjectBuilder builder) Default implementation of initialise allows optional override.
void	setParameters(Object[] params) Sets the parameters attribute of the WienerNumbersDescriptor object.

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

clone

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

WienerNumbersDescriptor

public WienerNumbersDescriptor()

Constructor for the WienerNumbersDescriptor object.

Method Detail

getSpecification

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

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

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

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 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

Specified by:

getDescriptorNames in interface IDescriptor

Returns:

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

calculate

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

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

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

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

initialise

public void initialise(IChemObjectBuilder builder)

Default implementation of initialise allows optional override.

Specified by:

initialise in interface IDescriptor

Parameters:

builder - chem object build