Merge pull request #1843 from peastman/tests (f53936c2) · Commits · 钟慕尧 / deepchem

deepchem/molnet/tests/test_molnet.py

+3 −3

Original line number	Diff line number	Diff line
		@@ -36,7 +36,7 @@ class TestMolnet(unittest.TestCase):
		split=split,
		out_path=out_path,
		reload=False)
		with open(os.path.join(out_path, 'results.csv'), 'r') as f:
		with open(os.path.join(out_path, 'results.csv'), newline='\n') as f:
		reader = csv.reader(f)
		for lastrow in reader:
		pass
		@@ -59,7 +59,7 @@ class TestMolnet(unittest.TestCase):
		split=split,
		out_path=out_path,
		reload=False)
		with open(os.path.join(out_path, 'results.csv'), 'r') as f:
		with open(os.path.join(out_path, 'results.csv'), newline='\n') as f:
		reader = csv.reader(f)
		for lastrow in reader:
		pass
		@@ -82,7 +82,7 @@ class TestMolnet(unittest.TestCase):
		out_path=out_path,
		test=True,
		reload=False)
		with open(os.path.join(out_path, 'results.csv'), 'r') as f:
		with open(os.path.join(out_path, 'results.csv'), newline='\n') as f:
		reader = csv.reader(f)
		for lastrow in reader:
		pass

+15 −16

Original line number	Diff line number	Diff line
		@@ -72,7 +72,8 @@ class TestRdkitUtil(unittest.TestCase):
		xyz, mol = rdkit_util.load_molecule(
		ligand_file, calc_charges=False, add_hydrogens=False)

		outfile = "/tmp/mol.sdf"
		with tempfile.TemporaryDirectory() as tmp:
		outfile = os.path.join(tmp, "mol.sdf")
		rdkit_util.write_molecule(mol, outfile)

		xyz, mol2 = rdkit_util.load_molecule(
		@@ -83,7 +84,6 @@ class TestRdkitUtil(unittest.TestCase):
		atom1 = mol.GetAtoms()[atom_idx]
		atom2 = mol.GetAtoms()[atom_idx]
		assert_equal(atom1.GetAtomicNum(), atom2.GetAtomicNum())
		os.remove(outfile)

		def test_pdbqt_to_pdb(self):
		current_dir = os.path.dirname(os.path.realpath(__file__))
		@@ -91,8 +91,9 @@ class TestRdkitUtil(unittest.TestCase):
		"../../dock/tests/1jld_protein.pdb")
		xyz, mol = rdkit_util.load_molecule(
		protein_file, calc_charges=False, add_hydrogens=False)
		out_pdb = "/tmp/mol.pdb"
		out_pdbqt = "/tmp/mol.pdbqt"
		with tempfile.TemporaryDirectory() as tmp:
		out_pdb = os.path.join(tmp, "mol.pdb")
		out_pdbqt = os.path.join(tmp, "mol.pdbqt")

		rdkit_util.write_molecule(mol, out_pdb)
		rdkit_util.write_molecule(mol, out_pdbqt, is_protein=True)
		@@ -109,8 +110,6 @@ class TestRdkitUtil(unittest.TestCase):
		atom1 = pdb_mol.GetAtoms()[atom_idx]
		atom2 = pdbqt_mol.GetAtoms()[atom_idx]
		assert_equal(atom1.GetAtomicNum(), atom2.GetAtomicNum())
		os.remove(out_pdb)
		os.remove(out_pdbqt)

		def test_merge_molecules_xyz(self):
		current_dir = os.path.dirname(os.path.realpath(__file__))