Class DescriptorValue

java.lang.Object
org.openscience.cdk.qsar.DescriptorValue
All Implemented Interfaces:
Serializable

public class DescriptorValue extends Object implements Serializable
Class that is used to store descriptor values as IChemObject properties.
See Also:
Source code:
main
Belongs to CDK module:
standard
  • Constructor Details

    • 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 specification
      parameterNames - The parameter names for the descriptors
      parameterSettings - The parameter settings
      value - The actual values
      descriptorNames - The names of the values
    • 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 specification
      parameterNames - The parameter names for the descriptors
      parameterSettings - The parameter settings
      value - The actual values
      descriptorNames - The names of the values
      exception - The exception object that should have been caught if an error occurred during descriptor calculation
  • Method Details

    • getSpecification

      public DescriptorSpecification getSpecification()
    • getParameters

      public Object[] getParameters()
    • getParameterNames

      public String[] getParameterNames()
    • getValue

      public IDescriptorResult getValue()
    • getException

      public Exception getException()
    • 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 a DescriptorValue 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 as ALOGPDescriptor the return array will have a single element In case a descriptor creates a DescriptorValue object with no names, this method will generate a set of names based on the DescriptorSpecification object supplied at instantiation.
      Returns:
      An array of descriptor names.