Package org.openscience.cdk.qsar.descriptors.molecular

Class MannholdLogPDescriptor

java.lang.Object
org.openscience.cdk.qsar.AbstractMolecularDescriptor
org.openscience.cdk.qsar.descriptors.molecular.MannholdLogPDescriptor
All Implemented Interfaces:
IDescriptor, IMolecularDescriptor
public class MannholdLogPDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor

Prediction of logP based on the number of carbon and hetero atoms. The implemented equation was proposed in [Mannhold, R. et. al.. J.Pharm.Sci.. 2009. 98].

Dictionary pointer(s):
mannholdLogP in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:mannholdLogP]
Source code:
main
Belongs to CDK module:
qsarmolecular
Keywords:
LogP, descriptor

  • Constructor Details

    • MannholdLogPDescriptor

      public MannholdLogPDescriptor()

  • Method Details

    • getSpecification

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

    • setParameters

      public void setParameters(Object[] params) throws CDKException
      This IDescriptor does not have any parameters. If it had, this would have been the method to set them.
      Specified by:
      setParameters in interface IDescriptor
      Parameters:
      params - The new parameter value
      Throws:
      CDKException - Exception throw when invalid parameter values are passed
      See Also:

    • getParameters

      public Object[] getParameters()
      Gets the parameters attribute of the MannholdLogPDescriptor object.
      Specified by:
      getParameters in interface IDescriptor
      Returns:
      A zero-length Object array.
      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(IAtomContainer atomContainer)
      Calculates the Mannhold LogP for an atom container.
      Specified by:
      calculate in interface IMolecularDescriptor
      Parameters:
      atomContainer - IAtomContainer to calculate the descriptor value for.
      Returns:
      A descriptor value wrapping a DoubleResult.

    • getDescriptorResultType

      public IDescriptorResult getDescriptorResultType()
      Returns a type of return value calculated by this descriptor.
      Specified by:
      getDescriptorResultType in interface IMolecularDescriptor
      Returns:
      returns a DoubleResult.

    • getParameterNames

      public String[] getParameterNames()
      Gets the parameterNames attribute for this descriptor.
      Specified by:
      getParameterNames in interface IDescriptor
      Returns:
      A zero-length String array.

    • getParameterType

      public Object getParameterType(String name)
      Gets the parameterType attribute for a given parameter name. It always returns null, as this descriptor does not have any parameters.
      Specified by:
      getParameterType in interface IDescriptor
      Parameters:
      name - Name of the parameter for which the type is requested.
      Returns:
      The parameterType of the given parameter.

    • initialise

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