chemaxon.calculations.logp

class LogPResult:

LogPResult

Attributes

logp: float The calculated logp value logp_by_atoms: dict The logp values by atom indexes

LogPResult(result: chemaxon.calculations.logp._CLogPResult)
logp
def logp_by_atoms( mol: chemaxon.molecule.Molecule, method: chemaxon.calculations.logp_method.LogpMethod = <LogpMethod.CONSENSUS: 0>, anion: float = 0.1, kation: float = 0.1, consider_tautomerization: bool = False, ph: float = -1) -> 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 Calculates logP value at this pH

Returns

logP : LogPResult The calculated logP

def logp( mol: chemaxon.molecule.Molecule, method: chemaxon.calculations.logp_method.LogpMethod = <LogpMethod.CONSENSUS: 0>, anion: float = 0.1, kation: float = 0.1, consider_tautomerization: bool = False, ph: float = -1) -> 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 Calculates logP value at this pH

Returns

logP : float The calculated logP