chemaxon.calculations.logp

class LogPMethod(enum.IntEnum):

The supported methods for the logP calculation.

CONSENSUS = <LogPMethod.CONSENSUS: 0>

Consensus model built on the Chemaxon and Klopman et al. models and the PhysProp database

CHEMAXON = <LogPMethod.CHEMAXON: 1>

Chemaxon's own logP model, which is based on the VG method

class LogPResult:

LogPResult

LogPResult(result: chemaxon.calculations.logp._CLogPResult)
logp: float

The calculated logp value

logp_by_atoms: dict

The logp values by atom indexes

def logp_by_atoms( mol: chemaxon.molecule.Molecule, method: LogPMethod = <LogPMethod.CONSENSUS: 0>, anion: float = 0.1, kation: float = 0.1, consider_tautomerization: bool = False, ph: float = None) -> LogPResult:

logP by atoms calculation.

The logp function calculates the logarithm of the octanol/water partition coefficient (logP), which is used in QSAR analysis and rational drug design as a measure of molecular lipophylicity/hydrophobicity.

Link: https://docs.chemaxon.com/display/docs/calculators_logp-plugin.md

Parameters
  • mol: Molecule - Input molecule
  • method: LogPMethod - This option is for selecting the applied method for the logP prediction:
    • CONSENSUS: Consensus model built on the Chemaxon and Klopman et al. models and the PhysProp database
    • CHEMAXON: Chemaxon's own logP model, which is based on the VG method
  • anion: float - Cl- concentration
  • kation: float - Na+ K+ concentration
  • consider_tautomerization: bool - In case of tautomer structures, all dominant tautomers at the given pH are taken into account during the logP calculation
  • ph: float - If set, calculates logP value at this pH
Returns

LogPResult - The calculated logP

def logp( mol: chemaxon.molecule.Molecule, method: LogPMethod = <LogPMethod.CONSENSUS: 0>, anion: float = 0.1, kation: float = 0.1, consider_tautomerization: bool = False, ph: float = None) -> float:

logP calculation.

The logp function calculates the logarithm of the octanol/water partition coefficient (logP), which is used in QSAR analysis and rational drug design as a measure of molecular lipophylicity/hydrophobicity.

Link: https://docs.chemaxon.com/display/docs/calculators_logp-plugin.md

Parameters
  • mol: Molecule - Input molecule
  • method: LogPMethod - This option is for selecting the applied method for the logP prediction:
    • CONSENSUS: Consensus model built on the Chemaxon and Klopman et al. models and the PhysProp database
    • CHEMAXON: Chemaxon's own logP model, which is based on the VG method
  • anion: float - Cl- concentration
  • kation: float - Na+ K+ concentration
  • consider_tautomerization: bool - In case of tautomer structures, all dominant tautomers at the given pH are taken into account during the logP calculation
  • pH: float - If set, calculates logP value at this pH
Returns

float - The calculated logP