From 4be08f7bdd77991e9e453c1cda863c3f20c338d5 Mon Sep 17 00:00:00 2001 From: Navan Chauhan Date: Thu, 2 Jul 2020 20:48:33 +0530 Subject: initial commit --- plip/test/test_water_bridges.py | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) create mode 100644 plip/test/test_water_bridges.py (limited to 'plip/test/test_water_bridges.py') diff --git a/plip/test/test_water_bridges.py b/plip/test/test_water_bridges.py new file mode 100644 index 0000000..24bf128 --- /dev/null +++ b/plip/test/test_water_bridges.py @@ -0,0 +1,20 @@ +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) -- cgit v1.2.3