mutant.descriptors
Class SubstituentsDescriptor

java.lang.Object
  extended by 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 java.lang.Object
implements org.openscience.cdk.qsar.IMolecularDescriptor


Field Summary
protected  java.lang.String[] descriptorNames
           
protected  SubstituentExtractor extractor
           
protected static TTLogger logger
           
protected  java.lang.String[] paramNames
           
 
Constructor Summary
SubstituentsDescriptor()
           
SubstituentsDescriptor(org.openscience.cdk.isomorphism.matchers.QueryAtomContainer query)
           
 
Method Summary
 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, java.lang.String mark)
           
 java.lang.String[] getDescriptorNames()
           
 org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()
           
 java.lang.String[] getParameterNames()
           
 java.lang.Object[] getParameters()
           
 java.lang.Object getParameterType(java.lang.String arg0)
           
 org.openscience.cdk.isomorphism.matchers.QueryAtomContainer getRingQuery()
           
 org.openscience.cdk.qsar.DescriptorSpecification getSpecification()
           
abstract  java.lang.String select(java.util.Hashtable<java.lang.String,org.openscience.cdk.interfaces.IAtomContainerSet> substituents)
           
 void setDescriptorNames(java.lang.String[] descriptorNames)
           
 void setParameterNames(java.lang.String[] paramNames)
           
 void setParameters(java.lang.Object[] params)
           
 void setRingQuery(org.openscience.cdk.isomorphism.matchers.QueryAtomContainer ringQuery)
           
 java.lang.String toString()
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
 

Field Detail

logger

protected static TTLogger logger

paramNames

protected java.lang.String[] paramNames

descriptorNames

protected java.lang.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 java.lang.String select(java.util.Hashtable<java.lang.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,
                                                                   java.lang.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 java.lang.Object[] getParameters()
Specified by:
getParameters in interface org.openscience.cdk.qsar.IDescriptor

setParameters

public void setParameters(java.lang.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 java.lang.Object getParameterType(java.lang.String arg0)
Specified by:
getParameterType in interface org.openscience.cdk.qsar.IDescriptor

getParameterNames

public java.lang.String[] getParameterNames()
Specified by:
getParameterNames in interface org.openscience.cdk.qsar.IDescriptor

setParameterNames

public void setParameterNames(java.lang.String[] paramNames)

getDescriptorNames

public java.lang.String[] getDescriptorNames()
Specified by:
getDescriptorNames in interface org.openscience.cdk.qsar.IDescriptor

setDescriptorNames

public void setDescriptorNames(java.lang.String[] descriptorNames)

getRingQuery

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

setRingQuery

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

toString

public java.lang.String toString()
Overrides:
toString in class java.lang.Object


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