(self, smiles)
return Chem.MolToSmiles(nm, canonical=self.canonical, isomericSmiles=self.isomericSmiles)
Perform a randomization of a SMILES string
        must be RDKit sanitizable
Perform a randomization of a SMILES string
        must be RDKit sanitizable
Perform a randomization of a SMILES string must be RDKit sanitizable
def randomize_smiles(self, smiles):
        """Perform a randomization of a SMILES string
        must be RDKit sanitizable"""
        m = Chem.MolFromSmiles(smiles)
        ans = list(range(m.GetNumAtoms()))
        np.random.shuffle(ans)
        nm = Chem.RenumberAtoms(m, ans)
        return Chem.MolToSmiles(nm, canonical=self.canonical, isomericSmiles=self.isomericSmiles)
def randomize_smiles ( self , smiles ) : m = Chem . MolFromSmiles ( smiles ) ans = list ( range ( m . GetNumAtoms ( ) ) ) np . random . shuffle ( ans ) nm = Chem . RenumberAtoms ( m , ans ) return Chem . MolToSmiles ( nm , canonical = self . canonical , isomericSmiles = self . isomericSmiles )