30bce6638a5840e6a67f0d996c6c51b809cd5c0c,chemml/chem/molecule.py,Molecule,to_smiles,#Molecule#,421

Before Change

        self._check_rdkit_molecule()

        // kekulize flag
        if "kekuleSmiles" in kwargs and kwargs["kekuleSmiles"]:
            Chem.Kekulize(self.rdkit_molecule)

        // store arguments for future reference
        self._smiles = Chem.MolToSmiles(self.rdkit_molecule, **kwargs)

        // arguments
        self._default_smiles_args = {"isomericSmiles":True, "kekuleSmiles":False, "rootedAtAtom":-1, "canonical":True, "allBondsExplicit":False,

After Change

        
        // molecule must exist
        engine = self._check_original_molecule()
        if engine == "pybel":
            smiles = self.pybel_molecule.write("smi").strip().split("\t")[0]
            self._load_rdkit(smiles, "smiles", from_load=False)
            self.to_smiles()
        else:
            self._to_smiles_rdkit(**kwargs)

    def _to_smiles_rdkit(self, **kwargs):
        
        This internal function creates and stores the SMILES string for rdkit molecule.
        

Instances