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authorNavan Chauhan <navanchauhan@gmail.com>2020-09-11 16:18:38 +0530
committerNavan Chauhan <navanchauhan@gmail.com>2020-09-11 16:18:38 +0530
commit9dadfdb3332b073aaff508d126e90200ad09868d (patch)
tree1578ff007b42b2175691f3dab11566611ec44907 /plip/test/test_pi_stacking.py
parent004f4513c8cd5cfffbf69484fb39a3d7bc98bd49 (diff)
removed downloaded plip
Diffstat (limited to 'plip/test/test_pi_stacking.py')
-rw-r--r--plip/test/test_pi_stacking.py25
1 files changed, 0 insertions, 25 deletions
diff --git a/plip/test/test_pi_stacking.py b/plip/test/test_pi_stacking.py
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--- a/plip/test/test_pi_stacking.py
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@@ -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