def get_np( self, s):
fscore = self.fscore
m = Chem.MolFromSmiles( s)
np = npscorer.scoreMol(m,fscore)
if self.graph: jchem.show_mol( s)
if self.disp: print('NP Score is', np)
return np
def CalculateNPscore(mol):
"""
A function to calculate the natural product-likeness score
--->NPscore
Reference:
(1) `Ertl Peter (2008)`_.
:param mol: molecular
:type mol: rdkit.Chem.rdchem.Mol
:return: product-likeness score
:rtype: float
.. _Ertl Peter (2008):
https://pubs.acs.org/doi/abs/10.1021/ci700286x
"""
return round(npscorer.scoreMol(mol, fscore=fscore), 2)
def CalculateNPscore(mol):
"""
---
Ref.: Ertl, Peter, Silvio Roggo, and Ansgar Schuffenhauer.
J Chem Inf Model, 48(1), 68-74.
Based: Https://github.com/rdkit/rdkit/tree/master/Contrib/NP_Score
---
Brief: A function to calculate the natural product-likeness score
---
Parameters:
>>> mol: dkit.Chem.rdchem.Mol;
Return:
float, meant NP score
"""
filename = os.path.join(ContriDir, 'NP_Score/publicnp.model.gz')
fscore = npscorer.pickle.load(npscorer.gzip.open(filename))
return round(npscorer.scoreMol(mol, fscore=fscore), 2)
def NP(mol):
"""
Computes RDKit's Natural Product-likeness score
"""
return npscorer.scoreMol(mol)
def get_rd_mol_NPS(rd_mol):
return npscorer.scoreMol(rd_mol, get_NPS_model())