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Andrew Dalke committed 3cc37f2

Added tests for a larger, real-world test set

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Files changed (1)

tests/test_commandline.py

         self.assertFalse(" mol4" in stdout, stdout)
         self.assertFalse(" mol7" in stdout, stdout)
                                                            
+
+    def test_cox2_97_1_percent(self):
+        # All 103 of 103 (1.0) match
+        #  [#6]:1:[#6]:[#6]:[#6](-[#7]:2:[#6]:[#6]:[#7]:[#6]:2-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1
+        confirm("../sample_files/cox2.sdf --threshold 0.971", 17, 19)
+
+    def test_cox2_97_percent(self):
+        # 100 of 103 (0.971) match
+        #  [#6]-[#6]:1:[#6]:[#7](:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:1)-[#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1        
+        confirm("../sample_files/cox2.sdf --threshold 0.97", 18, 20)
+
+    def test_cox2_90_percent(self):
+        # 93 of 103 (0.90391) match
+        #  [#6]-[#6]:1:[#6]:[#7](:[#6](-[#6]:2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#7]:1)-[#6]:1:[#6]:[#6]:[#6](-[#16](=[#8])=[#8]):[#6]:[#6]:1
+        confirm("../sample_files/cox2.sdf --threshold 0.90", 21, 23)
     
     def test_threshold_too_small(self):
         stdout, stderr = run("threshold.smi --compare topology --threshold -2.0", expect_sysexit=True)