Package org.openscience.cdk.qsar
Class DescriptorValue
- java.lang.Object
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- org.openscience.cdk.qsar.DescriptorValue
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- All Implemented Interfaces:
Serializable
public class DescriptorValue extends Object implements Serializable
Class that is used to store descriptor values as IChemObject properties.- See Also:
- Serialized Form
- Source code:
- main
- Belongs to CDK module:
- standard
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Constructor Summary
Constructors Constructor Description DescriptorValue(DescriptorSpecification specification, String[] parameterNames, Object[] parameterSettings, IDescriptorResult value, String[] descriptorNames)
Construct a descriptor value object, representing the numeric values as well as parameters and provenance.DescriptorValue(DescriptorSpecification specification, String[] parameterNames, Object[] parameterSettings, IDescriptorResult value, String[] descriptorNames, Exception exception)
Construct a descriptor value object, representing the numeric values as well as parameters and provenance.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description Exception
getException()
String[]
getNames()
Returns an array of names for each descriptor value calculated.String[]
getParameterNames()
Object[]
getParameters()
DescriptorSpecification
getSpecification()
IDescriptorResult
getValue()
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Constructor Detail
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DescriptorValue
public DescriptorValue(DescriptorSpecification specification, String[] parameterNames, Object[] parameterSettings, IDescriptorResult value, String[] descriptorNames)
Construct a descriptor value object, representing the numeric values as well as parameters and provenance. This constructor should be used when there has been no error during the descriptor calculation- Parameters:
specification
- The specificationparameterNames
- The parameter names for the descriptorsparameterSettings
- The parameter settingsvalue
- The actual valuesdescriptorNames
- The names of the values
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DescriptorValue
public DescriptorValue(DescriptorSpecification specification, String[] parameterNames, Object[] parameterSettings, IDescriptorResult value, String[] descriptorNames, Exception exception)
Construct a descriptor value object, representing the numeric values as well as parameters and provenance. This constructor should be used when there has been an error during the descriptor calculation- Parameters:
specification
- The specificationparameterNames
- The parameter names for the descriptorsparameterSettings
- The parameter settingsvalue
- The actual valuesdescriptorNames
- The names of the valuesexception
- The exception object that should have been caught if an error occurred during descriptor calculation
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Method Detail
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getSpecification
public DescriptorSpecification getSpecification()
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getParameters
public Object[] getParameters()
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getParameterNames
public String[] getParameterNames()
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getValue
public IDescriptorResult getValue()
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getException
public Exception getException()
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getNames
public String[] getNames()
Returns an array of names for each descriptor value calculated. Many descriptors return multiple values. In general it is useful for the descriptor to indicate the names for each value. When a descriptor creates aDescriptorValue
object, it should supply an array of names equal in length to the number of descriptor calculated. In many cases, these names can be as simple as X0, X1, ..., XN where X is a prefix and 0, 1, ..., N are the indices. On the other hand it is also possible to return other arbitrary names, which should be documented in the JavaDocs for the descriptor (e.g., the CPSA descriptor). Note that by default if a descriptor returns a single value (such asALOGPDescriptor
the return array will have a single element In case a descriptor creates aDescriptorValue
object with no names, this method will generate a set of names based on theDescriptorSpecification
object supplied at instantiation.- Returns:
- An array of descriptor names.
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