ambit2.descriptors

Class SpherosityDescriptor

java.lang.Object

ambit2.descriptors.SpherosityDescriptor

All Implemented Interfaces:

org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor

Direct Known Subclasses:

CrossSectionalDiameterDescriptor, MaximumDiameterDescriptor, PlanarityDescriptor

public class SpherosityDescriptor
extends Object
implements org.openscience.cdk.qsar.IMolecularDescriptor

Spherosity descriptor. Todeschini , Handbook of Molecular descriptors.

Author:

Nina Jeliazkova nina@acad.bg Modified 2006-4-17

Field Summary

Fields

Modifier and Type	Field and Description
protected SizeDescriptor	sizeDescriptor

Constructor Summary

Constructors

Constructor and Description
SpherosityDescriptor()

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainer container)
String[]	getDescriptorNames()
org.openscience.cdk.qsar.result.IDescriptorResult	getDescriptorResultType()
String[]	getParameterNames()
Object[]	getParameters()
Object	getParameterType(String name)
protected org.openscience.cdk.qsar.DescriptorValue	getSizeDescriptorResult(org.openscience.cdk.interfaces.IAtomContainer container)
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()
void	initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0)
void	setParameters(Object[] params)
String	toString()

Methods inherited from class java.lang.Object

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

Field Detail

sizeDescriptor

protected SizeDescriptor sizeDescriptor

Constructor Detail

SpherosityDescriptor

public SpherosityDescriptor()

Method Detail

getSpecification

public org.openscience.cdk.qsar.DescriptorSpecification getSpecification()

Specified by:

getSpecification in interface org.openscience.cdk.qsar.IDescriptor

initialise

public void initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0)

Specified by:

initialise in interface org.openscience.cdk.qsar.IDescriptor

calculate

public org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer container)

Specified by:

calculate in interface org.openscience.cdk.qsar.IMolecularDescriptor

getDescriptorNames

public String[] getDescriptorNames()

Specified by:

getDescriptorNames in interface org.openscience.cdk.qsar.IDescriptor

getDescriptorResultType

public org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()

Specified by:

getDescriptorResultType in interface org.openscience.cdk.qsar.IMolecularDescriptor

getSizeDescriptorResult

protected org.openscience.cdk.qsar.DescriptorValue getSizeDescriptorResult(org.openscience.cdk.interfaces.IAtomContainer container)
                                                                    throws org.openscience.cdk.exception.CDKException

Throws:

org.openscience.cdk.exception.CDKException

getParameterNames

public String[] getParameterNames()

Specified by:

getParameterNames in interface org.openscience.cdk.qsar.IDescriptor

getParameters

public Object[] getParameters()

Specified by:

getParameters in interface org.openscience.cdk.qsar.IDescriptor

getParameterType

public Object getParameterType(String name)

Specified by:

getParameterType in interface org.openscience.cdk.qsar.IDescriptor

setParameters

public void setParameters(Object[] params)
                   throws org.openscience.cdk.exception.CDKException

Specified by:

setParameters in interface org.openscience.cdk.qsar.IDescriptor

Throws:

org.openscience.cdk.exception.CDKException

toString

public String toString()

Overrides:

toString in class Object