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Andrew Dalke  committed e68c796

Test to ensure that the FastFindRings is done for fragment-sdf output

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File tests/test_commandline.py

             self.assertTrue(phrase in stderr, (phrase, stderr))
 
 
+class TestOutputFormatFragmentSDF(unittest.TestCase):
+    # RDKit fragmentation sometimes (but when?) requires a
+    # Chem.FastFindRings() or SSSR() perception to get the right
+    # chemistry on the newly created molecule. My original
+    # implementation didn't do this, so I ended up with
+    # a "RuntimeError: Pre-condition Violation" saying:
+    #   Pre-condition Violation
+    #   not initialized
+    #   Violation occurred on line 67 in file .... Code/GraphMol/RingInfo.cpp
+    #   Failed Expression: df_init
+    def test_failing_ring(self):
+        stdout, stderr = run("../sample_files/ace.sdf --output-format fragment-sdf")
+
+
 
 if __name__ == "__main__":
     unittest.main()