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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)
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