Esempio n. 1
0
    def test_to_and_from_dict(self):
        mm = MoleculeMatcher(tolerance=0.5, mapper=InchiMolAtomMapper(angle_tolerance=50.0))
        d = mm.to_dict
        mm2 = MoleculeMatcher.from_dict(d)
        self.assertEqual(d, mm2.to_dict)

        mm = MoleculeMatcher(tolerance=0.5, mapper=IsomorphismMolAtomMapper())
        d = mm.to_dict
        mm2 = MoleculeMatcher.from_dict(d)
        self.assertEqual(d, mm2.to_dict)
    def test_to_and_from_dict(self):
        mm = MoleculeMatcher(tolerance=0.5,
                             mapper=InchiMolAtomMapper(angle_tolerance=50.0))
        d = mm.as_dict()
        mm2 = MoleculeMatcher.from_dict(d)
        self.assertEqual(d, mm2.as_dict())

        mm = MoleculeMatcher(tolerance=0.5, mapper=IsomorphismMolAtomMapper())
        d = mm.as_dict()
        mm2 = MoleculeMatcher.from_dict(d)
        self.assertEqual(d, mm2.as_dict())