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Fix pybel test failure by renaming expected output to UNL from LIG

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This commit is contained in:
Geoff Hutchison
2014-03-15 15:59:37 -04:00
parent e8d7410a40
commit 5f083787cf
1 changed files with 11 additions and 11 deletions
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22
scripts/python/examples/testpybel.py
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@@ -52,7 +52,7 @@ class myTestCase(unittest.TestCase):
(msg or '%r != %r within %r places' % (first, second, places)))
class TestToolkit(myTestCase):
def setUp(self):
self.mols = [self.toolkit.readstring("smi", "CCCC"),
self.toolkit.readstring("smi", "CCCN")]
@@ -76,7 +76,7 @@ class TestToolkit(myTestCase):
"""Test the calculation of the Tanimoto coefficient"""
fps = [x.calcfp() for x in self.mols]
self.assertEqual(fps[0] | fps[1], self.tanimotoresult)
def testFPstringrepr(self):
"""Test the string representation and corner cases."""
self.assertRaises(ValueError, self.mols[0].calcfp, "Nosuchname")
@@ -84,7 +84,7 @@ class TestToolkit(myTestCase):
r = str(self.mols[0].calcfp())
t = r.split(", ")
self.assertEqual(len(t), self.Nfpbits)
def testFPbits(self):
"""Test whether the bits are set correctly."""
bits = [x.calcfp().bits for x in self.mols]
@@ -186,14 +186,14 @@ M END
def RFformaterror(self):
mol = getattr(self.toolkit.readfile("noel", "head.sdf"), nextmethod)()
def testRFformaterror(self):
"""Test that invalid formats raise an error"""
self.assertRaises(ValueError, self.RFformaterror)
def RFunitcellerror(self):
unitcell = self.mols[0].unitcell
def testRFunitcellerror(self):
"""Test that accessing the unitcell raises an error"""
self.assertRaises(AttributeError, self.RFunitcellerror)
@@ -221,7 +221,7 @@ M END
self.assertRaises(IOError, mol.write, "smi", "testoutput.txt")
os.remove("testoutput.txt")
self.assertRaises(ValueError, mol.write, "noel", "testoutput.txt")
def testRFoutputfile(self):
"""Test the Outputfile class"""
self.assertRaises(ValueError, self.toolkit.Outputfile, "noel", "testoutput.txt")
@@ -328,7 +328,7 @@ M END
self.assertEqual(len(self.mols[0].atoms),14)
self.mols[0].removeh()
self.assertEqual(len(self.mols[0].atoms),4)
class TestPybel(TestToolkit):
toolkit = pybel
tanimotoresult = 1/3.
@@ -370,10 +370,10 @@ SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 0.0000 0.0000 0.0000 C.3 1 LIG1 0.0000
2 C 0.0000 0.0000 0.0000 C.3 1 LIG1 0.0000
3 C 0.0000 0.0000 0.0000 C.3 1 LIG1 0.0000
4 C 0.0000 0.0000 0.0000 C.3 1 LIG1 0.0000
1 C 0.0000 0.0000 0.0000 C.3 1 UNL1 0.0000
2 C 0.0000 0.0000 0.0000 C.3 1 UNL1 0.0000
3 C 0.0000 0.0000 0.0000 C.3 1 UNL1 0.0000
4 C 0.0000 0.0000 0.0000 C.3 1 UNL1 0.0000
@<TRIPOS>BOND
1 1 2 1
2 2 3 1