Package chemaxon.marvin.calculations

Interface HlbPlugin

@PublicAPI public interface HlbPlugin
Calculates hydrophilic-lipophilic balance (HLB) of a molecule. The HLB is a measure of the degree to which molecule hydrophilic or lipophilic, determined by calculating values for the different regions of the molecule, as described by Griffin. Other methods have been suggested, notably in by Davies.

API usage example: 

 // construct the plugin class
 HlbPlugin plugin = HlbPlugin.Builder.createNew();
 Molecule mol = ...

 // set the input molecule and run calculation
 plugin.setMolecule(mol);
 plugin.run();

 // get HLB values
 plugin.getDaviesHlbValue();
 plugin.getGriffinHlbValue();
Since:
Marvin 15.4.20

  • Nested Class Summary

    Nested Classes
    Modifier and Type
    Interface
    Description
    static class 
    HlbPlugin.Builder
    Builder class for HlbPlugin.

  • Method Summary

    Modifier and Type
    Method
    Description
    double
    getDaviesHlbValue()
    Returns the HLB value calculated by Davies method.
    double
    getGriffinHlbValue()
    Returns the HLB value calculated by Griffin method.
    double
    getHlbValue()
    Returns the HLB value.
    double
    getRequiredHlbValue()
    Returns the Required HLB value calculated by chemaxon method.
    boolean
    run()
    Run the calculation.
    Molecule
    setMolecule(Molecule mol)
    Sets the input molecule.
    void
    setRHLB(boolean r)
    User can inquire the so called rHLB value.

  • Method Details

    • setMolecule

      Molecule setMolecule(Molecule mol) throws PluginException
      Sets the input molecule.
      Parameters:
      mol - is the input molecule
      Returns:
      the molecule to be used for atom indexing
      Throws:
      PluginException - on error

    • run

      boolean run() throws PluginException
      Run the calculation.
      Returns:
      true if the calculation was successful, false on calculation problems
      Throws:
      PluginException - on error

    • getHlbValue

      double getHlbValue()
      Returns the HLB value. Consensus model using Davies and Griffin's models.
      Returns:
      the HLB value
      Throws:
      IllegalStateException - if run() method was not called

    • getDaviesHlbValue

      double getDaviesHlbValue()
      Returns the HLB value calculated by Davies method.
      Returns:
      the Davies HLB value
      Throws:
      IllegalStateException - if run() method was not called

    • getGriffinHlbValue

      double getGriffinHlbValue()
      Returns the HLB value calculated by Griffin method.
      Returns:
      the Griffin HLB value
      Throws:
      IllegalStateException - if run() method was not called

    • getRequiredHlbValue

      double getRequiredHlbValue()
      Returns the Required HLB value calculated by chemaxon method.
      Returns:
      the Required HLB value
      Throws:
      IllegalStateException - if run() method was not called

    • setRHLB

      void setRHLB(boolean r)
      User can inquire the so called rHLB value. The rHLB value is not calculated as default.
      Parameters:
      r - specify wheter the rHLB value is calculated or not. if r=true than the rHLB value is calculated.