def test_null_conv_mol(self):
"""Running Null AggrMol Test. Only works when max_deg=6 and min_deg=0"""
num_feat = 4
null_mol = ConvMol.get_null_mol(num_feat)
deg_adj_lists = null_mol.get_deg_adjacency_lists()
# Check that atoms are only connected to themselves.
assert np.array_equal(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], [7, 1], [8, 1], [9, 1], [10, 1]])
def test_null_conv_mol(self):
"""Running Null AggrMol Test. Only works when max_deg=6 and min_deg=0"""
num_feat = 4
min_deg = 0
null_mol = ConvMol.get_null_mol(num_feat)
deg_adj_lists = null_mol.get_deg_adjacency_lists()
# Check that atoms are only connected to themselves.
assert np.array_equal(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], [7, 1], [8, 1], [9, 1], [10, 1]])
