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Diffstat (limited to 'plip/test/test_water_bridges.py')
| -rw-r--r-- | plip/test/test_water_bridges.py | 20 |
1 files changed, 0 insertions, 20 deletions
diff --git a/plip/test/test_water_bridges.py b/plip/test/test_water_bridges.py deleted file mode 100644 index 24bf128..0000000 --- a/plip/test/test_water_bridges.py +++ /dev/null @@ -1,20 +0,0 @@ -import unittest - -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 WaterBridgeTest(unittest.TestCase): - - def test_3ems(self): - interactions = characterize_complex('./pdb/3ems.pdb', 'ARG:A:131') - water_bridges = interactions.water_bridges - self.assertEqual(len(water_bridges), 4) |