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''' Unit tests for the DockQ wrapper
'''
import sys
import unittest
import ost
from ost import settings
from ost import io
from ost.bindings import dockq
class TestDockQBinding(unittest.TestCase):
def testDimerExample(self):
# runs Dimer example from Bjoerns github repo and checks result
mdl = io.LoadPDB("testfiles/dockq_model.pdb")
ref = io.LoadPDB("testfiles/dockq_native.pdb")
result = dockq.DockQ(settings.Locate("DockQ.py"), mdl, ref,
"A", "B", "A", "B")
self.assertEqual(result.Fnat, 0.533)
self.assertEqual(result.native_contacts, 60)
self.assertEqual(result.Fnonnat, 0.238)
self.assertEqual(result.iRMS, 1.232)
self.assertEqual(result.LRMS, 1.516)
self.assertEqual(result.DockQ, 0.700)
def testMultichainExample(self):
# multichain means one or both interface partner (ligand/receptor)
# consist of multiple chains. DockQ provides such functionality and the
# interface of the binding can deal with it. However, I just had no time
# for proper testing. The binding therefore raises a NotImplementedError
# for such cases.
mdl = io.LoadPDB("testfiles/dockq_model.pdb")
ref = io.LoadPDB("testfiles/dockq_native.pdb")
with self.assertRaises(NotImplementedError):
result = dockq.DockQ(settings.Locate("DockQ.py"), mdl, ref,
["A", "B"], "B", ["A", "B"], "B")
if __name__ == "__main__":
try:
settings.Locate("DockQ.py")
except:
print("Could not find DockQ.py, could not test binding...")
sys.exit(0)
from ost import testutils
testutils.RunTests()
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