def test_csv():
df = opd.read_sdf(
input_fname,
columns=['mol', 'name', 'chembl_id', 'dude_smiles', 'act'])
df['act'] = df['act'].astype(float)
df['name'] = df['name'].astype(int)
with NamedTemporaryFile(suffix='.csv', mode='w+') as f:
for str_buff in (f, f.name):
df.to_csv(str_buff, index=False)
f.seek(0)
df2 = opd.read_csv(f.name,
smiles_to_molecule='mol',
molecule_column='mol')
assert df.shape == df2.shape
assert df.columns.tolist() == df2.columns.tolist()
assert df.dtypes.tolist() == df2.dtypes.tolist()
with NamedTemporaryFile(suffix='.csv', mode='w+') as f:
for str_buff in (f, f.name):
df.to_csv(str_buff, index=False, columns=['name', 'act'])
f.seek(0)
df2 = pd.read_csv(f.name)
assert df[['name', 'act']].shape == df2.shape
assert df[['name', 'act']].columns.tolist() == df2.columns.tolist()
assert df[['name', 'act']].dtypes.tolist() == df2.dtypes.tolist()
def test_csv():
df = opd.read_sdf(os.path.join(test_data_dir, 'data/dude/xiap/actives_docked.sdf'),
columns=['mol', 'name', 'chembl_id', 'dude_smiles', 'act'])
df['act'] = df['act'].astype(float)
df['name'] = df['name'].astype(int)
with NamedTemporaryFile(suffix='.csv', mode='w+') as f:
df.to_csv(f, index=False)
f.seek(0)
df2 = opd.read_csv(f, smiles_to_molecule='mol', molecule_column='mol')
assert_equal(df.shape, df2.shape)
assert_equal(df.columns.tolist(), df2.columns.tolist())
assert_equal(df.dtypes.tolist(), df2.dtypes.tolist())
def test_csv():
df = opd.read_sdf(input_fname,
columns=['mol', 'name', 'chembl_id', 'dude_smiles', 'act'])
df['act'] = df['act'].astype(float)
df['name'] = df['name'].astype(int)
with NamedTemporaryFile(suffix='.csv', mode='w+') as f:
for str_buff in (f, f.name):
df.to_csv(str_buff, index=False)
f.seek(0)
df2 = opd.read_csv(f.name, smiles_to_molecule='mol',
molecule_column='mol')
assert df.shape == df2.shape
assert df.columns.tolist() == df2.columns.tolist()
assert df.dtypes.tolist() == df2.dtypes.tolist()
with NamedTemporaryFile(suffix='.csv', mode='w+') as f:
for str_buff in (f, f.name):
df.to_csv(str_buff, index=False, columns=['name', 'act'])
f.seek(0)
df2 = pd.read_csv(f.name)
assert df[['name', 'act']].shape == df2.shape
assert df[['name', 'act']].columns.tolist() == df2.columns.tolist()
assert df[['name', 'act']].dtypes.tolist() == df2.dtypes.tolist()