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73 lines
1.6 KiB
Python
Executable File
73 lines
1.6 KiB
Python
Executable File
# $Id$
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#
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# Copyright (C) 2003-2006 Rationa Discovery LLC
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#
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# @@ All Rights Reserved @@
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#
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"""basic unit testing code for atoms
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"""
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import unittest
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import Chem
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class TestCase(unittest.TestCase):
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def setUp(self):
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#print '\n%s: '%self.shortDescription(),
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self.m = Chem.MolFromSmiles('CC(=O)CCSC')
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def test1Implicit(self):
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" testing ImplicitValence "
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a = self.m.GetAtoms()[0]
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iV = a.GetImplicitValence()
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assert iV == 3
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assert self.m.GetAtomWithIdx(1).GetImplicitValence()==0
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assert self.m.GetAtomWithIdx(2).GetImplicitValence()==0
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assert self.m.GetAtomWithIdx(3).GetImplicitValence()==2
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def test2BondIter(self):
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" testing bond iteration "
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a = self.m.GetAtomWithIdx(1)
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bs = a.GetBonds()
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r = []
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for b in bs:
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r.append(b)
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assert len(r) == 3
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def test3GetBond(self):
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" testing GetBondBetweenAtoms(idx,idx) "
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b = self.m.GetBondBetweenAtoms(1,2)
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assert b.GetBondType() == Chem.BondType.DOUBLE,'GetBond failed'
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def test4Props(self):
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" testing atomic props "
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a = self.m.GetAtomWithIdx(1)
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assert a.GetSymbol()=='C'
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assert a.GetAtomicNum()==6
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assert a.GetFormalCharge()==0
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assert a.GetDegree()==3
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assert a.GetImplicitValence()==0
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assert a.GetExplicitValence()==4
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def test5Setters(self):
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" testing setting atomic props "
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a = Chem.Atom(6)
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assert a.GetSymbol()=='C'
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assert a.GetAtomicNum()==6
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a.SetFormalCharge(1)
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assert a.GetFormalCharge()==1
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try:
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a.GetImplicitValence()
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except RuntimeError:
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ok=1
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else:
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ok=0
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assert ok
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if __name__ == '__main__':
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unittest.main()
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