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())