21 lines
610 B
Python
21 lines
610 B
Python
'''
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mol2 formal charge assigment (import)
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'''
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from pymol import cmd, CmdException, testing, stored
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class TestPYMOL2701(testing.PyMOLTestCase):
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@testing.requires_version('1.8.0.4')
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def testMol2FormalChargeAssignment(self):
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cmd.fragment('lys')
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cmd.fragment('lys')
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with testing.mktemp('.mol2') as filename:
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cmd.save(filename, state=0)
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cmd.delete('*')
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cmd.load(filename)
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self.assertEqual(cmd.get_model('name NZ', state=1).atom[0].formal_charge, 1)
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self.assertEqual(cmd.get_model('name NZ', state=2).atom[0].formal_charge, 1)
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