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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
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