blob: bb560a33aa3607ac21267a79eb2e8bf2b22bfa88 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
|
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
|
