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
26
27
28
29
30
31
32
|
import os
from pymol import movie, cmd, testing, stored
@testing.requires('incentive')
@testing.requires_version('2.2')
class TestStereochemistry(testing.PyMOLTestCase):
def test_assign_stereo_schrodinger(self):
if not os.getenv("SCHRODINGER"):
self.skipTest("SCHRODINGER not set")
self.assertEqual(cmd.count_atoms("stereo R"), 0)
cmd.load(self.datafile("1ehz-5.pdb"), "m1")
cmd.assign_stereo(method="schrodinger")
self.assertEqual(cmd.count_atoms("stereo R"), 15)
self.assertEqual(cmd.count_atoms("stereo S"), 5)
def test_assign_stereo_rdkit(self):
try:
import rdkit
except ImportError:
self.skipTest("rdkit not available")
self.assertEqual(cmd.count_atoms("stereo R"), 0)
cmd.load(self.datafile("1ehz-5.pdb"), "m1")
cmd.assign_stereo(method="rdkit")
self.assertEqual(cmd.count_atoms("stereo R & not elem P"), 15)
self.assertEqual(cmd.count_atoms("stereo S"), 5)
|
