Add comment to SMILES file used for tests
@@ -875,6 +875,7 @@ class TestMultiMoleculeFiles(object):
# Create 2-molecule SMILES file
with open(cls.smiles_path, 'w') as f:
+ f.write('# comment\n')
f.write('benzene,c1ccccc1\n')
f.write('toluene,Cc1ccccc1\n')
@@ -1116,7 +1117,7 @@ class TestMultiMoleculeFiles(object):
assert os.path.getsize(os.path.join(mol2_path)) > 0
# The mol2 represents the right molecule
- csv_smiles_str = (open(self.smiles_path, 'r').readlines()[i]).strip().split(',')[1]
+ csv_smiles_str = read_csv_lines(self.smiles_path, lines=i).strip().split(',')[1]
mol2_smiles_str = OEMolToSmiles(utils.read_oe_molecule(mol2_path))
assert mol2_smiles_str == csv_smiles_str
