toxtree.plugins.ames.descriptors

Class DescriptorIsAniline

java.lang.Object

toxtree.plugins.ames.descriptors.DescriptorStructurePresence<org.openscience.cdk.interfaces.IAtomContainer>

toxtree.plugins.ames.descriptors.DescriptorIsAniline

All Implemented Interfaces:

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

public class DescriptorIsAniline
extends DescriptorStructurePresence<org.openscience.cdk.interfaces.IAtomContainer>

Returns true if aniline, false otherwise. Used in RuleDACancerogenicityAromaticAmines.

Author:

nina

Field Summary

Fields

Modifier and Type	Field and Description
protected static String	Aniline
protected ambit2.smarts.query.ISmartsPattern<org.openscience.cdk.interfaces.IAtomContainer>	smp

Fields inherited from class toxtree.plugins.ames.descriptors.DescriptorStructurePresence

fragment, logger, paramNames, resultName

Constructor Summary

Constructors

Constructor and Description
DescriptorIsAniline()

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainer container)
protected ambit2.smarts.query.ISmartsPattern<org.openscience.cdk.interfaces.IAtomContainer>	createSmartsPattern()
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()

Methods inherited from class toxtree.plugins.ames.descriptors.DescriptorStructurePresence

getDescriptorNames, getDescriptorResultType, getParameterNames, getParameters, getParameterType, getParamNames, getResultName, getSMARTS, initialise, setParameters, setParamNames, setResultName, setSMARTS, toString

Methods inherited from class java.lang.Object

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

Field Detail

Aniline

protected static String Aniline

smp

protected ambit2.smarts.query.ISmartsPattern<org.openscience.cdk.interfaces.IAtomContainer> smp

Constructor Detail

DescriptorIsAniline

public DescriptorIsAniline()

Method Detail

getSpecification

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

Specified by:

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

Overrides:

getSpecification in class DescriptorStructurePresence<org.openscience.cdk.interfaces.IAtomContainer>

createSmartsPattern

protected ambit2.smarts.query.ISmartsPattern<org.openscience.cdk.interfaces.IAtomContainer> createSmartsPattern()

Specified by:

createSmartsPattern in class DescriptorStructurePresence<org.openscience.cdk.interfaces.IAtomContainer>

calculate

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

Specified by:

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

Overrides:

calculate in class DescriptorStructurePresence<org.openscience.cdk.interfaces.IAtomContainer>