def test_get_labels(self):
a = LocalEncodedBond(segments=2, start=0., end=1.)
m = a.fit_transform([METHANE])
labels = a.get_labels()
self.assertEqual(m.shape[2], len(labels))
expected = (
'C_0.0', 'C_1.0',
'H_0.0', 'H_1.0',
)
self.assertEqual(labels, expected)
def test_get_labels(self):
a = LocalEncodedBond(segments=2, start=0., end=1.)
m = a.fit_transform([METHANE])
labels = a.get_labels()
self.assertEqual(m.shape[2], len(labels))
expected = (
'C_0.0',
'C_1.0',
'H_0.0',
'H_1.0',
)
self.assertEqual(labels, expected)
def test_form(self):
a = LocalEncodedBond(form=0)
m = a.fit_transform([METHANE])
self.assertEqual(m.shape, (1, 5, 100))
def test_transform_invalid_spacing(self):
a = LocalEncodedBond(spacing='not real"')
with self.assertRaises(KeyError):
a.fit_transform(ALL_DATA)
def test_form(self):
a = LocalEncodedBond(form=0)
m = a.fit_transform([METHANE])
self.assertEqual(m.shape, (1, 5, 100))
def test_transform_invalid_spacing(self):
a = LocalEncodedBond(spacing='not real"')
with self.assertRaises(KeyError):
a.fit_transform(ALL_DATA)