def CalculateMolLogP2(mol: Chem.Mol) -> float:
"""Cacluate MolLogP^2.
From Wildman and G. M. Crippen JCICS _39_ 868-873 (1999).
"""
res = Crippen._pyMolLogP(mol)
return round(res * res, 3)
def CalculateMolLogP(mol):
"""
#################################################################
Cacluation of LogP value based on Crippen method
---->LogP
Usage:
result=CalculateMolLogP(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
#################################################################
"""
return round(Crippen._pyMolLogP(mol), 3)
def CalculateMolLogP(mol):
"""
#################################################################
Cacluation of LogP value based on Crippen method
---->LogP
Usage:
result=CalculateMolLogP(mol)
Input: mol is a molecule object.
Output: result is a numeric value.
#################################################################
"""
return round(Crippen._pyMolLogP(mol),3)
def CalculateMolLogP(mol: Chem.Mol) -> float:
"""Cacluate of MolLogP.
From Wildman and G. M. Crippen JCICS _39_ 868-873 (1999).
"""
return round(Crippen._pyMolLogP(mol), 3)