Class PetitjeanNumberDescriptor
- java.lang.Object
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- org.openscience.cdk.qsar.AbstractMolecularDescriptor
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- org.openscience.cdk.qsar.descriptors.molecular.PetitjeanNumberDescriptor
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- All Implemented Interfaces:
IDescriptor
,IMolecularDescriptor
public class PetitjeanNumberDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
According to the Petitjean definition, the eccentricity of a vertex corresponds to the distance from that vertex to the most remote vertex in the graph. The distance is obtained from the distance matrix as the count of edges between the two vertices. If r(i) is the largest matrix entry in row i of the distance matrix D, then the radius is defined as the smallest of the r(i). The graph diameter D is defined as the largest vertex eccentricity in the graph. (http://www.edusoft-lc.com/molconn/manuals/400/chaptwo.html)
Returns a single value named PetitjeanNumber.Parameters for this descriptor: Name Default Description no parameters - Author:
- mfe4
- Dictionary pointer(s):
- petitjeanNumber in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:petitjeanNumber]
- Source code:
- main
- Belongs to CDK module:
- qsarmolecular
- Keywords:
- Petit-Jean, number
- Created on:
- December 7, 2004, 2004-11-03
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Constructor Summary
Constructors Constructor Description PetitjeanNumberDescriptor()
Constructor for the PetitjeanNumberDescriptor object
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description DescriptorValue
calculate(IAtomContainer atomContainer)
Evaluate the descriptor for the molecule.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 PetitjeanNumberDescriptor objectObject[]
getParameters()
Gets the parameters attribute of the PetitjeanNumberDescriptor objectObject
getParameterType(String name)
Gets the parameterType attribute of the PetitjeanNumberDescriptor objectDescriptorSpecification
getSpecification()
Gets the specification attribute of the PetitjeanNumberDescriptor objectvoid
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.void
setParameters(Object[] params)
Sets the parameters attribute of the PetitjeanNumberDescriptor object-
Methods inherited from class org.openscience.cdk.qsar.AbstractMolecularDescriptor
clone
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface org.openscience.cdk.qsar.IDescriptor
initialise
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Method Detail
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getSpecification
public DescriptorSpecification getSpecification()
Gets the specification attribute of the PetitjeanNumberDescriptor object- Specified by:
getSpecification
in interfaceIDescriptor
- Returns:
- The specification value
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setParameters
public void setParameters(Object[] params) throws CDKException
Sets the parameters attribute of the PetitjeanNumberDescriptor object- Specified by:
setParameters
in interfaceIDescriptor
- Parameters:
params
- The new parameters value- Throws:
CDKException
- Description of the Exception- See Also:
IDescriptor.getParameters()
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getParameters
public Object[] getParameters()
Gets the parameters attribute of the PetitjeanNumberDescriptor object- Specified by:
getParameters
in interfaceIDescriptor
- Returns:
- The parameters value
- See Also:
IDescriptor.setParameters(java.lang.Object[])
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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 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
public DescriptorValue calculate(IAtomContainer atomContainer)
Evaluate the descriptor for the molecule.- Specified by:
calculate
in interfaceIMolecularDescriptor
- Parameters:
atomContainer
- AtomContainer- Returns:
- petitjean number
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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 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
public String[] getParameterNames()
Gets the parameterNames attribute of the PetitjeanNumberDescriptor object- Specified by:
getParameterNames
in interfaceIDescriptor
- Returns:
- The parameterNames value
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getParameterType
public Object getParameterType(String name)
Gets the parameterType attribute of the PetitjeanNumberDescriptor object- Specified by:
getParameterType
in interfaceIDescriptor
- Parameters:
name
- Description of the Parameter- Returns:
- The parameterType value
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initialise
public void initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
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