9c18021c3851f289b5ed80c5cbdfd20538f6f2df,tests/test_interactions.py,,test_pi_stacking,#,62

Before Change

@pytest.mark.skip
def test_pi_stacking():
    Pi-stacking test
    pi_parallel_count = [pi_stacking(rec,
                                     mol,
                                     cutoff=8)[2].sum() for mol in mols]
    print(pi_parallel_count)
    // assert_array_equal(pi_parallel_count,
    //                    [])

After Change

def test_pi_stacking():
    Pi-stacking test
    lig = next(oddt.toolkit.readfile("sdf", os.path.join(test_data_dir, "data",
                                                         "pdbbind", "10gs",
                                                         "10gs_ligand.sdf")))
    rec = next(oddt.toolkit.readfile("pdb", os.path.join(test_data_dir, "data",
                                                         "pdbbind", "10gs",
                                                         "10gs_pocket.pdb")))
    rec.protein = True
    ring, _, strict_parallel, strict_perpendicular = pi_stacking(rec, lig, cutoff=8)

    print(ring["resnum"])
    assert len(ring) == 6
    assert strict_parallel.sum() == 3

Instances