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 java.lang.Object
- implements org.openscience.cdk.qsar.IMolecularDescriptor
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 |
logger
protected static TTLogger logger
paramNames
protected java.lang.String[] paramNames
descriptorNames
protected java.lang.String[] descriptorNames
extractor
protected SubstituentExtractor extractor
SubstituentsDescriptor
public SubstituentsDescriptor()
SubstituentsDescriptor
public SubstituentsDescriptor(org.openscience.cdk.isomorphism.matchers.QueryAtomContainer query)
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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