示例#1
0
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()
示例#2
0
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())
示例#3
0
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()