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

Author:

Jozsef Szegezdi, Laszlo Antal

Nested Class Summary

Nested Classes

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

Method Summary

Modifier and Type	Method and 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 Detail

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:

java.lang.IllegalStateException - if run() method was not called

getDaviesHlbValue

double getDaviesHlbValue()

Returns the HLB value calculated by Davies method.

Returns:

the Davies HLB value

Throws:

java.lang.IllegalStateException - if run() method was not called

getGriffinHlbValue

double getGriffinHlbValue()

Returns the HLB value calculated by Griffin method.

Returns:

the Griffin HLB value

Throws:

java.lang.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:

java.lang.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.