def CalculateQED(mol, wtype="mean"):
"""
#################################################################
Calculation QED descriptor under different weights
A descriptor a measure of drug-likeness based on the concept of desirability
-Ref.: Bickerton, G. Richard, et al.
Nat Chem, 4.2 (2012): 90.
Quantitative Estimate of Drug-likeness
---->qed
Usage:
result = CalculateQED(mol,wtype='mean')
Input: mol is a molecular object
Output: result is a numeric values
#################################################################
"""
if wtype == "mean":
qed = QED.weights_mean(mol)
elif wtype == "max":
qed = QED.weights_max(mol)
elif wtype == "none":
qed = QED.weights_none(mol)
else:
#msg = "invalid wtype has been input"
qed = None
return round(qed, 2)
def CalculateQEDmax(mol):
"""
Calculation QED descriptor under different weights
A descriptor a measure of drug-likeness based on the concept of desirability
Here, calculating the QED descriptor using maximal descriptor weights.
--->QEDmax
Reference:
(1) `Bickerton, G. Richard (2012)`_.
:param mol: molecular
:type mol: rdkit.Chem.rdchem.Mol
:return: QED descriptor using maximal descriptor weights
:rtype: float
.. _Bickerton, G. Richard (2012):
https://www.nature.com/nchem/journal/v4/n2/abs/nchem.1243.html
"""
QEDmax = QED.weights_max(mol)
return round(QEDmax, 2)
