Package org.openscience.cdk.qsar
Class DescriptorValue
java.lang.Object
org.openscience.cdk.qsar.DescriptorValue
- All Implemented Interfaces:
Serializable
Class that is used to store descriptor values as IChemObject properties.
- See Also:
- Source code:
- main
- Belongs to CDK module:
- standard
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Constructor Summary
ConstructorsConstructorDescriptionDescriptorValue
(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. -
Method Summary
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Constructor Details
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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 Details
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getSpecification
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getParameters
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getParameterNames
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getValue
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getException
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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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