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

Before Change

        self._smiles = Chem.MolToSmiles(self.rdkit_molecule, **kwargs)

        // arguments
        self._default_smiles_args = {"isomericSmiles":True, "kekuleSmiles":False, "rootedAtAtom":-1, "canonical":True, "allBondsExplicit":False,
                "allHsExplicit":False} //"doRandom":False
        self._smiles_args = update_default_kwargs(self._default_smiles_args, kwargs,
                                                 self._to_smiles_core_names[0], self._to_smiles_core_docs[0])

    def to_smarts(self, **kwargs):

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)

Instances