chemaxon.calculations.hlb

class HlbMethod(enum.IntEnum):
CHEMAXON = <HlbMethod.CHEMAXON: 0>

This is a consensus method based on the other two methods with optimal weights

DAVIES = <HlbMethod.DAVIES: 1>

This is an extended version of the Davies method

GRIFFIN = <HlbMethod.GRIFFIN: 2>

This is an extended version of the Griffin method

REQUIRED = <HlbMethod.REQUIRED: 3>

Experimental value, characteristic to the compound used in (O/W) emulsions

def hlb( mol: chemaxon.molecule.Molecule, method: HlbMethod = <HlbMethod.CHEMAXON: 0>) -> float:

Hydrophilic-lipophilic balance calculation.

The hydrophilic-lipophilic balance number (HLB number) measures the degree of a molecule being hydrophilic or lipophilic. This number is calculated based on identifying various hydrophil and liphophil regions in the molecule. This number is a commonly used descriptor in any workflow in which lipid based delivery can be an option (e.g. lipid-based drug delivery, cosmetics).

Link: https://docs.chemaxon.com/display/docs/calculators_hlb-predictor.md

Parameters
  • mol: Molecule - Input molecule
  • method: HlbMethod - This option is for selecting the applied method for the HLB calculation:
    • CHEMAXON
    • DAVIES
    • GRIFFIN
    • REQUIRED
Returns

float - The calculated HLB value