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.].
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
- WPATH - weiner path number
- 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:
- main
- Belongs to CDK module:
- qsarmolecular
- Keywords:
- Wiener number
- Created on:
- December 7, 2004, 2004-11-03
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Constructor Summary
ConstructorsConstructorDescriptionConstructor for the WienerNumbersDescriptor object. -
Method Summary
Modifier and TypeMethodDescriptioncalculate
(IAtomContainer atomContainer) Calculate the Wiener numbers.String[]
Returns an array of names for each descriptor value calculated.Returns the specific type of the DescriptorResult object.String[]
Gets the parameterNames attribute of the WienerNumbersDescriptor object.Object[]
Gets the parameters attribute of the WienerNumbersDescriptor object.getParameterType
(String name) Gets the parameterType attribute of the WienerNumbersDescriptor object.Returns aMap
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
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Constructor Details
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WienerNumbersDescriptor
public WienerNumbersDescriptor()Constructor for the WienerNumbersDescriptor object.
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Method Details
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getSpecification
Returns aMap
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 interfaceIDescriptor
- Returns:
- An object containing the descriptor specification
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setParameters
Sets the parameters attribute of the WienerNumbersDescriptor object. This descriptor does not take any parameters- Specified by:
setParameters
in interfaceIDescriptor
- Parameters:
params
- The new parameters value- Throws:
CDKException
- This method will not throw any exceptions- See Also:
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getParameters
Gets the parameters attribute of the WienerNumbersDescriptor object. This descriptor does not return any parameters- Specified by:
getParameters
in interfaceIDescriptor
- Returns:
- The parameters value
- See Also:
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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 asALOGPDescriptor
the return array will have a single element- Specified by:
getDescriptorNames
in interfaceIDescriptor
- Returns:
- An array of descriptor names, equal in length to the number of descriptor calculated..
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calculate
Calculate the Wiener numbers.- Specified by:
calculate
in interfaceIMolecularDescriptor
- Parameters:
atomContainer
- TheIAtomContainer
for which this descriptor is to be calculated- Returns:
- wiener numbers as array of 2 doubles
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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 theDescriptorValue
object. Note that the same result can be achieved by interrogating theDescriptorValue
object; this method allows you to do the same thing, without actually calculating the descriptor.- Specified by:
getDescriptorResultType
in interfaceIMolecularDescriptor
- Returns:
- an object that implements the
IDescriptorResult
interface indicating the actual type of values returned by the descriptor in theDescriptorValue
object
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getParameterNames
Gets the parameterNames attribute of the WienerNumbersDescriptor object. This descriptor does not return any parameters- Specified by:
getParameterNames
in interfaceIDescriptor
- Returns:
- The parameterNames value
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getParameterType
Gets the parameterType attribute of the WienerNumbersDescriptor object.- Specified by:
getParameterType
in interfaceIDescriptor
- Parameters:
name
- Description of the Parameter- Returns:
- An Object of class equal to that of the parameter being requested
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initialise
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
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