mutant.descriptors

Class SubstituentsDescriptor

java.lang.Object

mutant.descriptors.SubstituentsDescriptor

All Implemented Interfaces:

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

Direct Known Subclasses:

AromaticAmineSubstituentsDescriptor

public abstract class SubstituentsDescriptor
extends Object
implements org.openscience.cdk.qsar.IMolecularDescriptor

Field Summary

Fields

Modifier and Type	Field and Description
protected String[]	descriptorNames
protected SubstituentExtractor	extractor
protected static Logger	logger
protected String[]	paramNames

Constructor Summary

Constructors

Constructor and Description
SubstituentsDescriptor()
SubstituentsDescriptor(org.openscience.cdk.isomorphism.matchers.QueryAtomContainer query)

Method Summary

Modifier and Type	Method and Description
org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainer arg0)
abstract org.openscience.cdk.qsar.DescriptorValue	calculate(org.openscience.cdk.interfaces.IAtomContainerSet substituents, String mark)
String[]	getDescriptorNames()
org.openscience.cdk.qsar.result.IDescriptorResult	getDescriptorResultType()
String[]	getParameterNames()
Object[]	getParameters()
Object	getParameterType(String arg0)
org.openscience.cdk.isomorphism.matchers.QueryAtomContainer	getRingQuery()
org.openscience.cdk.qsar.DescriptorSpecification	getSpecification()
abstract String	select(Hashtable<String,org.openscience.cdk.interfaces.IAtomContainerSet> substituents)
void	setDescriptorNames(String[] descriptorNames)
void	setParameterNames(String[] paramNames)
void	setParameters(Object[] params)
void	setRingQuery(org.openscience.cdk.isomorphism.matchers.QueryAtomContainer ringQuery)
String	toString()

Methods inherited from class java.lang.Object

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

Methods inherited from interface org.openscience.cdk.qsar.IDescriptor

initialise

Field Detail

logger

protected static transient Logger logger

paramNames

protected String[] paramNames

descriptorNames

protected String[] descriptorNames

extractor

protected SubstituentExtractor extractor

Constructor Detail

SubstituentsDescriptor

public SubstituentsDescriptor()

SubstituentsDescriptor

public SubstituentsDescriptor(org.openscience.cdk.isomorphism.matchers.QueryAtomContainer query)

Method Detail

calculate

public org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer arg0)

Specified by:

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

select

public abstract String select(Hashtable<String,org.openscience.cdk.interfaces.IAtomContainerSet> substituents)
                       throws org.openscience.cdk.exception.CDKException

Throws:

org.openscience.cdk.exception.CDKException

calculate

public abstract org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainerSet substituents,
                                                                   String mark)
                                                            throws org.openscience.cdk.exception.CDKException

Throws:

org.openscience.cdk.exception.CDKException

getDescriptorResultType

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

Specified by:

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

getSpecification

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

Specified by:

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

getParameters

public Object[] getParameters()

Specified by:

getParameters 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

getParameterType

public Object getParameterType(String arg0)

Specified by:

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

getParameterNames

public String[] getParameterNames()

Specified by:

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

setParameterNames

public void setParameterNames(String[] paramNames)

getDescriptorNames

public String[] getDescriptorNames()

Specified by:

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

setDescriptorNames

public void setDescriptorNames(String[] descriptorNames)

getRingQuery

public org.openscience.cdk.isomorphism.matchers.QueryAtomContainer getRingQuery()

setRingQuery

public void setRingQuery(org.openscience.cdk.isomorphism.matchers.QueryAtomContainer ringQuery)

toString

public String toString()

Overrides:

toString in class Object