ambit2.descriptors.constitutional

Class HeteroAtomCountDescriptor

java.lang.Object

org.openscience.cdk.qsar.AbstractMolecularDescriptor

ambit2.descriptors.constitutional.AbstractAtomCountDescriptor

ambit2.descriptors.constitutional.HeteroAtomCountDescriptor

All Implemented Interfaces:

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

public class HeteroAtomCountDescriptor
extends AbstractAtomCountDescriptor

Number of atoms which are not hydrogens and carbons .

Author:

Elena Urucheva, Nikolay Kochev Modified 2013-10-31

Field Summary

Fields inherited from class ambit2.descriptors.constitutional.AbstractAtomCountDescriptor

descriptorNames

Constructor Summary

Constructors

Constructor and Description
HeteroAtomCountDescriptor()

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculateCounts(org.openscience.cdk.interfaces.IAtomContainer container)
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()

Methods inherited from class ambit2.descriptors.constitutional.AbstractAtomCountDescriptor

calculate, getDescriptorNames, getDescriptorResultType, getParameterNames, getParameters, getParameterType, initialise, setParameters

Methods inherited from class java.lang.Object

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

Constructor Detail

HeteroAtomCountDescriptor

public HeteroAtomCountDescriptor()

Method Detail

getSpecification

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

Specified by:

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

Overrides:

getSpecification in class AbstractAtomCountDescriptor

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