Added value test for MATFeaturizer (f28673a8) · Commits · 钟慕尧 / deepchem

deepchem/feat/tests/test_mat_featurizer.py

+9 −2

Original line number	Diff line number	Diff line
		@@ -13,7 +13,7 @@ class TestMATFeaturizer(unittest.TestCase):
		Set up tests.
		"""
		from rdkit import Chem
		smiles = 'CC(C)CC(=O)'
		smiles = 'CCC'
		self.mol = Chem.MolFromSmiles(smiles)

		def test_mat_featurizer(self):
		@@ -23,4 +23,11 @@ class TestMATFeaturizer(unittest.TestCase):
		featurizer = MATFeaturizer()
		out = featurizer.featurize(self.mol)
		assert (type(out) == np.ndarray)
		assert (out.shape == (1, 3, 6, 27))
		assert (out.shape == (1, 2, 31))
		assert (out == np.array([[[
		0., 1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 1., 0., 0., 0., 0., 0.,
		0., 0., 1., 0., 0., 1., 0., 0., 0., 0., 1., 0., 1.
		], [
		0., 1., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 1., 0., 0., 0., 0., 0.,
		0., 0., 1., 0., 0., 1., 0., 0., 0., 1., 0., 1., 0.
		]]]))