ambit2.descriptors.constitutional

Class AtomCountRelativeDescriptor

java.lang.Object

org.openscience.cdk.qsar.AbstractMolecularDescriptor

ambit2.descriptors.constitutional.AbstractAtomCountDescriptor

ambit2.descriptors.constitutional.AtomCountRelativeDescriptor

All Implemented Interfaces:

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

public class AtomCountRelativeDescriptor
extends AbstractAtomCountDescriptor

Relative atom-type count. Todeschini , Handbook of Molecular descriptors, count descriptors, p.175.

Author:

Elena Urucheva, Nevena Todorova, Nikolay Kochev Modified 2013-10-31

Field Summary

Fields inherited from class ambit2.descriptors.constitutional.AbstractAtomCountDescriptor

descriptorNames

Constructor Summary

Constructors

Constructor and Description
AtomCountRelativeDescriptor()

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculateCounts(org.openscience.cdk.interfaces.IAtomContainer container)
String[]	getDescriptorNames()
org.openscience.cdk.qsar.result.IDescriptorResult	getDescriptorResultType() Returning results of different size is not very convenient
String[]	getParameterNames()
Object[]	getParameters()
Object	getParameterType(String name)
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()
void	setParameters(Object[] params)

Methods inherited from class ambit2.descriptors.constitutional.AbstractAtomCountDescriptor

calculate, initialise

Methods inherited from class java.lang.Object

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

Constructor Detail

AtomCountRelativeDescriptor

public AtomCountRelativeDescriptor()

Method Detail

getDescriptorNames

public String[] getDescriptorNames()

Specified by:

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

Overrides:

getDescriptorNames in class AbstractAtomCountDescriptor

getParameterNames

public String[] getParameterNames()

Specified by:

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

Overrides:

getParameterNames in class AbstractAtomCountDescriptor

getParameterType

public Object getParameterType(String name)

Specified by:

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

Overrides:

getParameterType in class AbstractAtomCountDescriptor

getParameters

public Object[] getParameters()

Specified by:

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

Overrides:

getParameters in class AbstractAtomCountDescriptor

getSpecification

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

Specified by:

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

Overrides:

getSpecification in class AbstractAtomCountDescriptor

setParameters

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

Specified by:

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

Overrides:

setParameters in class AbstractAtomCountDescriptor

Throws:

org.openscience.cdk.exception.CDKException

calculateCounts

public org.openscience.cdk.qsar.DescriptorValue calculateCounts(org.openscience.cdk.interfaces.IAtomContainer container)
                                                         throws org.openscience.cdk.exception.CDKException

Specified by:

calculateCounts in class AbstractAtomCountDescriptor

Throws:

org.openscience.cdk.exception.CDKException

getDescriptorResultType

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

Returning results of different size is not very convenient

Specified by:

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

Overrides:

getDescriptorResultType in class AbstractAtomCountDescriptor