Switched to a different PDB file (d35e3713) · Commits · 钟慕尧 / deepchem

deepchem/feat/tests/test_atomic_conformation.py

+7 −7

Original line number	Diff line number	Diff line
		@@ -9,7 +9,7 @@ class TestAtomicConformation(unittest.TestCase):
		def test_featurize(self):
		current_dir = os.path.dirname(os.path.realpath(__file__))
		sdf_file = os.path.join(current_dir, 'data', 'water.sdf')
		pdb_file = os.path.join(current_dir, 'data', '3bwf_ligand_hyd.pdb')
		pdb_file = os.path.join(current_dir, 'data', '3zso_ligand_hyd.pdb')
		smiles = 'CCC'
		featurizer = dc.feat.AtomicConformationFeaturizer()
		features = featurizer.featurize([sdf_file, pdb_file, smiles])
		@@ -26,12 +26,12 @@ class TestAtomicConformation(unittest.TestCase):

		# Check the PDB file.

		assert features[1].num_atoms == 33
		assert features[1].atomic_number[0] == 8
		assert features[1].atomic_number[1] == 6
		assert features[1].atomic_number[32] == 1
		for i in range(33):
		if i == 8:
		assert features[1].num_atoms == 47
		assert features[1].atomic_number[0] == 6
		assert features[1].atomic_number[35] == 7
		assert features[1].atomic_number[46] == 1
		for i in range(47):
		if i == 36:
		assert features[1].formal_charge[i] == 1
		else:
		assert features[1].formal_charge[i] == 0