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josemvdhrwest
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fixed test_c6h6o4 in pathfinderTest (renamed test_c8h14o4)
This test had bene using an invalid InChI, which broke when we upgraded OpenBabel. Replaced it with a valid molecule.
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rmgpy/molecule/pathfinderTest.py

Lines changed: 4 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -311,15 +311,14 @@ def test_c5h6o2(self):
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expected_idx_path = [3, 2, 4, 6]
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self.assertEquals(idx_path, expected_idx_path)
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314-
def test_c6h6o4(self):
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inchi = "InChI=1S/C6H6O4/c1-2-4-9-6(7)3-5-10-8/h2-3H,1,5H2"
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def test_c8h14o4(self):
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inchi = "InChI=1S/C8H14O4S/c1-3-6-13(2,11)7-8(9)4-5-12-10/h3,6H,1,4-5,7H2,2H3,(H-,10,11)"
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mol = Molecule().from_inchi(inchi)
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start = mol.atoms[0]
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path = find_butadiene_end_with_charge(start)
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idx_path = [mol.atoms.index(atom) + 1 for atom in path[0::2]]
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expected_idx_path = [1, 2, 4, 9]
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self.assertEquals(idx_path, expected_idx_path)
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expected_idx_path = [1, 3, 6, 13]
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self.assertEqual(idx_path, expected_idx_path)
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def test_c6h6o6(self):
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inchi = "InChI=1S/C6H6O6/c7-6(2-5-12-9)10-3-1-4-11-8/h1,7H,4-5H2"

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