mutant.descriptors
Class DescriptorIsAniline
java.lang.Object
mutant.descriptors.DescriptorStructurePresence<org.openscience.cdk.interfaces.IAtomContainer>
mutant.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 |
protected static java.lang.String |
Aniline
|
protected ambit2.smarts.query.ISmartsPattern<org.openscience.cdk.interfaces.IAtomContainer> |
smp
|
Method Summary |
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 mutant.descriptors.DescriptorStructurePresence |
getDescriptorNames, getDescriptorResultType, getParameterNames, getParameters, getParameterType, getParamNames, getResultName, getSMARTS, setParameters, setParamNames, setResultName, setSMARTS, toString |
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait |
Aniline
protected static java.lang.String Aniline
smp
protected ambit2.smarts.query.ISmartsPattern<org.openscience.cdk.interfaces.IAtomContainer> smp
DescriptorIsAniline
public DescriptorIsAniline()
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>
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