Class IPMolecularLearningDescriptor

java.lang.Object
org.openscience.cdk.qsar.AbstractMolecularDescriptor
org.openscience.cdk.qsar.descriptors.molecular.IPMolecularLearningDescriptor
All Implemented Interfaces:
IDescriptor, IMolecularDescriptor

@Deprecated public class IPMolecularLearningDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
Deprecated.
This class returns the ionization potential of a molecule. Up to now is only possible for atomContainers which contain; see IPAtomicDescriptor and IPBondDescriptor. The descriptor assumes that explicit hydrogens have been added to the molecule
Parameters for this descriptor:
Name Default Description
addlp true If true lone pairs are added to the molecule
Author:
Miguel Rojas
See Also:
Dictionary pointer(s):
ionizationPotential in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:ionizationPotential]
Source code:
main
Belongs to CDK module:
qsarionpot
Keywords:
ionization potential
Created on:
2006-05-26
  • Constructor Details

    • IPMolecularLearningDescriptor

      public IPMolecularLearningDescriptor()
      Deprecated.
      Constructor for the IPMolecularLearningDescriptor object
  • Method Details

    • getSpecification

      public DescriptorSpecification getSpecification()
      Deprecated.
      Gets the specification attribute of the IPMolecularLearningDescriptor object
      Specified by:
      getSpecification in interface IDescriptor
      Returns:
      The specification value
    • setParameters

      public void setParameters(Object[] params) throws CDKException
      Deprecated.
      Sets the parameters attribute of the IPMolecularLearningDescriptor object
      Specified by:
      setParameters in interface IDescriptor
      Parameters:
      params - The new parameters value
      Throws:
      CDKException - Description of the Exception
      See Also:
    • getParameters

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

      public String[] getDescriptorNames()
      Deprecated.
      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(IAtomContainer atomContainer)
      Deprecated.
      It calculates the first ionization energy of a molecule.
      Specified by:
      calculate in interface IMolecularDescriptor
      Parameters:
      atomContainer - AtomContainer
      Returns:
      The first ionization energy
    • calculatePlus

      public DescriptorValue calculatePlus(IAtomContainer container) throws CDKException
      Deprecated.
      It calculates the 1,2,.. ionization energies of a molecule.
      Parameters:
      container - AtomContainer
      Returns:
      The 1, 2, .. ionization energies
      Throws:
      CDKException - Possible Exceptions
    • getDescriptorResultType

      public IDescriptorResult getDescriptorResultType()
      Deprecated.
      Returns the specific type of the DescriptorResult object. The return value from this method really indicates what type of result will be obtained from the DescriptorValue object. Note that the same result can be achieved by interrogating the DescriptorValue object; this method allows you to do the same thing, without actually calculating the descriptor.
      Specified by:
      getDescriptorResultType in interface IMolecularDescriptor
      Returns:
      an object that implements the IDescriptorResult interface indicating the actual type of values returned by the descriptor in the DescriptorValue object
    • getParameterNames

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

      public Object getParameterType(String name)
      Deprecated.
      Gets the parameterType attribute of the IPMolecularLearningDescriptor object
      Specified by:
      getParameterType in interface IDescriptor
      Parameters:
      name - Description of the Parameter
      Returns:
      The parameterType value
    • initialise

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