@PublicAPI public interface HlbPlugin
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();
Modifier and Type | Interface and Description |
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static class |
HlbPlugin.Builder
Builder class for HlbPlugin.
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Modifier and Type | Method and Description |
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double |
getDaviesHlbValue()
Returns the HLB value calculated by Davies method.
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double |
getGriffinHlbValue()
Returns the HLB value calculated by Griffin method.
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double |
getHlbValue()
Returns the HLB value.
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double |
getRequiredHlbValue()
Returns the Required HLB value calculated by chemaxon method.
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boolean |
run()
Run the calculation.
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Molecule |
setMolecule(Molecule mol)
Sets the input molecule.
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void |
setRHLB(boolean r)
User can inquire the so called rHLB value.
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Molecule setMolecule(Molecule mol) throws PluginException
mol
- is the input moleculePluginException
- on errorboolean run() throws PluginException
PluginException
- on errordouble getHlbValue()
java.lang.IllegalStateException
- if run() method was not calleddouble getDaviesHlbValue()
java.lang.IllegalStateException
- if run() method was not calleddouble getGriffinHlbValue()
java.lang.IllegalStateException
- if run() method was not calleddouble getRequiredHlbValue()
java.lang.IllegalStateException
- if run() method was not calledvoid setRHLB(boolean r)
r
- specify wheter the rHLB value is calculated or not. if r=true than the rHLB value is calculated.