diff options
Diffstat (limited to 'plip/test/test_pi_stacking.py')
-rw-r--r-- | plip/test/test_pi_stacking.py | 25 |
1 files changed, 0 insertions, 25 deletions
diff --git a/plip/test/test_pi_stacking.py b/plip/test/test_pi_stacking.py deleted file mode 100644 index bb560a3..0000000 --- a/plip/test/test_pi_stacking.py +++ /dev/null @@ -1,25 +0,0 @@ -import unittest - -from plip.basic import config -from plip.structure.preparation import PDBComplex, PLInteraction - - -def characterize_complex(pdb_file: str, binding_site_id: str) -> PLInteraction: - pdb_complex = PDBComplex() - pdb_complex.load_pdb(pdb_file) - for ligand in pdb_complex.ligands: - if ':'.join([ligand.hetid, ligand.chain, str(ligand.position)]) == binding_site_id: - pdb_complex.characterize_complex(ligand) - return pdb_complex.interaction_sets[binding_site_id] - - -class RingDetectionTest(unittest.TestCase): - - def test_consistent_ring_detection(self): - config.NOHYDRO = True - angles = set() - for i in range(0, 10): - interactions = characterize_complex('./pdb/4dst_protonated.pdb', 'GCP:A:202') - angles.add(interactions.pistacking[0].angle) - self.assertTrue(len(angles) == 1) - config.NOHYDRO = False |