def test_get_labels_eigen(self):
a = CoulombMatrix(eigen=True)
X = a.fit_transform([METHANE])
labels = a.get_labels()
self.assertEqual(X.shape[1], len(labels))
expected = ('coul-0', 'coul-1', 'coul-2', 'coul-3', 'coul-4')
self.assertEqual(labels, expected)
def test_get_labels(self):
a = CoulombMatrix()
X = a.fit_transform([METHANE])
labels = a.get_labels()
self.assertEqual(X.shape[1], len(labels))
expected = (
'coul-0-0',
'coul-0-1',
'coul-0-2',
'coul-0-3',
'coul-0-4',
'coul-1-0',
'coul-1-1',
'coul-1-2',
'coul-1-3',
'coul-1-4',
'coul-2-0',
'coul-2-1',
'coul-2-2',
'coul-2-3',
'coul-2-4',
'coul-3-0',
'coul-3-1',
'coul-3-2',
'coul-3-3',
'coul-3-4',
'coul-4-0',
'coul-4-1',
'coul-4-2',
'coul-4-3',
'coul-4-4',
)
self.assertEqual(labels, expected)