little fix (16ecf372) · Commits · 钟慕尧 / deepchem

deepchem/feat/tests/test_mol_graphs.py

+9 −3

Original line number	Diff line number	Diff line
		@@ -49,7 +49,12 @@ class TestMolGraphs(unittest.TestCase):
		# 0 atoms of degree 4
		# 0 atoms of degree 5
		# 0 atoms of degree 6
		np.array([[0, 0], [0, 0], [0, 4], [0, 0], [0, 0], [0, 0], [0,0]]))
		# 0 atoms of degree 7
		# 0 atoms of degree 8
		# 0 atoms of degree 9
		# 0 atoms of degree 10
		np.array([[0, 0], [0, 0], [0, 4], [0, 0], [0, 0], [0, 0], [0, 0],
		[0, 0], [0, 0], [0, 0], [0, 0]]))

		def test_get_atom_features(self):
		"""Test that the atom features are computed properly."""
		@@ -168,10 +173,11 @@ class TestMolGraphs(unittest.TestCase):

		# Check that atoms are only connected to themselves.
		assert np.array_equal(
		deg_adj_lists[6], [[6, 6, 6, 6, 6, 6]])
		deg_adj_lists[10], [[10, 10, 10, 10, 10, 10, 10, 10, 10, 10]])
		assert np.array_equal(
		deg_adj_lists[1], [[1]])
		# Check that there's one atom of each degree.
		assert np.array_equal(
		null_mol.get_deg_slice(),
		[[0, 1], [1, 1], [2, 1], [3, 1], [4, 1], [5, 1], [6, 1]])
		[[0, 1], [1, 1], [2, 1], [3, 1], [4, 1], [5, 1], [6, 1],
		[7, 1], [8, 1], [9, 1], [10, 1]])

+1 −1

Original line number	Diff line number	Diff line
		@@ -23,7 +23,7 @@ class TestGraphTopology(unittest.TestCase):
		n_atoms = 5
		n_feat = 10
		batch_size = 3
		max_deg = 6
		max_deg = 10
		min_deg = 0
		topology = GraphTopology(n_feat)