Class VdWRadiusDescriptor

java.lang.Object
org.openscience.cdk.qsar.AbstractAtomicDescriptor
org.openscience.cdk.qsar.descriptors.atomic.VdWRadiusDescriptor
All Implemented Interfaces:
IAtomicDescriptor, IDescriptor

public class VdWRadiusDescriptor extends AbstractAtomicDescriptor implements IAtomicDescriptor
This class return the VdW radius of a given atom.
Parameters for this descriptor:
Name Default Description
Author:
mfe4
Dictionary pointer(s):
vdwradius in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:vdwradius]
Source code:
main
Belongs to CDK module:
qsaratomic
Created on:
2004-11-13
  • Constructor Details

  • Method Details

    • getSpecification

      public DescriptorSpecification getSpecification()
      Returns a Map which specifies which descriptor is implemented by this class. These fields are used in the map:
      • Specification-Reference: refers to an entry in a unique dictionary
      • Implementation-Title: anything
      • Implementation-Identifier: a unique identifier for this version of this class
      • Implementation-Vendor: CDK, JOELib, or anything else
      Specified by:
      getSpecification in interface IDescriptor
      Returns:
      An object containing the descriptor specification
    • setParameters

      public void setParameters(Object[] params) throws CDKException
      This descriptor does have any parameter.
      Specified by:
      setParameters in interface IDescriptor
      Parameters:
      params - An array of Object containing the parameters for this descriptor
      Throws:
      CDKException - if invalid number of type of parameters are passed to it
      See Also:
    • getParameters

      public Object[] getParameters()
      Gets the parameters attribute of the VdWRadiusDescriptor object.
      Specified by:
      getParameters in interface IDescriptor
      Returns:
      The parameters value
      See Also:
    • getDescriptorNames

      public String[] getDescriptorNames()
      Description copied from interface: IDescriptor
      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. In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix and 1, 2, ..., 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
      Specified by:
      getDescriptorNames in interface IDescriptor
      Returns:
      An array of descriptor names, equal in length to the number of descriptor calculated..
    • calculate

      public DescriptorValue calculate(IAtom atom, IAtomContainer container)
      This method calculate the Van der Waals radius of an atom.
      Specified by:
      calculate in interface IAtomicDescriptor
      Parameters:
      container - The IAtomContainer for which the descriptor is to be calculated
      atom - An IAtom for which this descriptor should be calculated
      Returns:
      The Van der Waals radius of the atom
    • getParameterNames

      public String[] getParameterNames()
      Gets the parameterNames attribute of the VdWRadiusDescriptor object.
      Specified by:
      getParameterNames in interface IDescriptor
      Returns:
      The parameterNames value
    • getParameterType

      public Object getParameterType(String name)
      Gets the parameterType attribute of the VdWRadiusDescriptor object.
      Specified by:
      getParameterType in interface IDescriptor
      Parameters:
      name - Description of the Parameter
      Returns:
      An Object of class equal to that of the parameter being requested
    • initialise

      public void initialise(IChemObjectBuilder builder)
      Default implementation of initialise allows optional override.
      Specified by:
      initialise in interface IDescriptor
      Parameters:
      builder - chem object build