33 lines
1021 B
Python
33 lines
1021 B
Python
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import os
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from pymol import movie, cmd, testing, stored
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@testing.requires('incentive')
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@testing.requires_version('2.2')
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class TestStereochemistry(testing.PyMOLTestCase):
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def test_assign_stereo_schrodinger(self):
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if not os.getenv("SCHRODINGER"):
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self.skipTest("SCHRODINGER not set")
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self.assertEqual(cmd.count_atoms("stereo R"), 0)
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cmd.load(self.datafile("1ehz-5.pdb"), "m1")
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cmd.assign_stereo(method="schrodinger")
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self.assertEqual(cmd.count_atoms("stereo R"), 15)
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self.assertEqual(cmd.count_atoms("stereo S"), 5)
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def test_assign_stereo_rdkit(self):
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try:
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import rdkit
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except ImportError:
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self.skipTest("rdkit not available")
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self.assertEqual(cmd.count_atoms("stereo R"), 0)
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cmd.load(self.datafile("1ehz-5.pdb"), "m1")
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cmd.assign_stereo(method="rdkit")
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self.assertEqual(cmd.count_atoms("stereo R & not elem P"), 15)
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self.assertEqual(cmd.count_atoms("stereo S"), 5)
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