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1 files changed, 25 insertions, 0 deletions

diff --git a/plip/test/test_pi_stacking.py b/plip/test/test_pi_stacking.py
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+++ b/plip/test/test_pi_stacking.py
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+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