Hi Greg, > Try: ctest -V -R DbCLI > that should run the test in Verbose mode so that you can see the failures.
Thanks - I have pasted the output below - looks like a file access issue (but I don't know why...). Kind regards James C:\RDKit\build>ctest -V -R DbCLI UpdateCTestConfiguration from :C:/RDKit/build/DartConfiguration.tcl UpdateCTestConfiguration from :C:/RDKit/build/DartConfiguration.tcl Test project C:/RDKit/build Constructing a list of tests Done constructing a list of tests Checking test dependency graph... Checking test dependency graph end test 76 Start 76: pythonTestDbCLI 76: Test command: C:\Python27\python.exe "C:/RDKit/Projects/test_list.py" "--testDir" "C:/RDKit/Projects" 76: Test timeout computed to be: 9.99988e+006 76: [10:13:51] INFO: Reading molecules and constructing molecular database. 76: [10:13:51] INFO: Generating molecular database in file testData/bzr\Compounds.sqlt 76: [10:13:51] INFO: Processing 10 molecules 76: [10:13:51] INFO: Generating fingerprints and descriptors: 76: [10:13:51] INFO: Finished. 76: [10:13:52] INFO: Reading molecules and constructing molecular database. 76: [10:13:52] INFO: Generating molecular database in file testData/bzr\Compounds.sqlt 76: [10:13:52] INFO: Processing 163 molecules 76: [10:13:53] INFO: done 100 76: [10:13:53] INFO: Generating fingerprints and descriptors: 76: [10:14:02] INFO: Finished. 76: [10:14:02] INFO: Reading query molecules and generating fingerprints 76: [10:14:03] INFO: Finding Neighbors 76: [10:14:04] INFO: The search took 0.6 seconds 76: [10:14:04] INFO: Creating output 76: [10:14:04] INFO: Done! 76: [10:14:05] INFO: Reading query molecules and generating fingerprints 76: [10:14:05] INFO: Finding Neighbors 76: [10:14:05] INFO: The search took 0.3 seconds 76: [10:14:05] INFO: Creating output 76: [10:14:05] INFO: Done! 76: [10:14:06] INFO: Reading query molecules and generating fingerprints 76: [10:14:06] INFO: Finding Neighbors 76: [10:14:06] INFO: The search took 0.1 seconds 76: [10:14:06] INFO: Creating output 76: [10:14:06] INFO: Done! 76: [10:14:07] INFO: Doing property query 76: [10:14:07] INFO: Found 30 molecules matching the query 76: [10:14:07] INFO: Creating output 76: [10:14:07] INFO: Done! 76: [10:14:08] INFO: Doing property query 76: [10:14:08] INFO: Found 30 molecules matching the query 76: [10:14:08] INFO: Creating output 76: [10:14:08] INFO: Done! 76: [10:14:08] INFO: Doing substructure query 76: [10:14:09] INFO: Fingerprint screenout rate: 112 of 163 (%68.71) 76: [10:14:09] INFO: Found 49 molecules matching the query 76: [10:14:09] INFO: Creating output 76: [10:14:09] INFO: Done! 76: [10:14:09] INFO: Doing substructure query 76: [10:14:09] INFO: Fingerprint screenout rate: 112 of 163 (%68.71) 76: [10:14:09] INFO: Found 49 molecules matching the query 76: [10:14:09] INFO: Creating output 76: [10:14:09] INFO: Done! 76: [10:14:10] INFO: Doing substructure query 76: [10:14:10] INFO: Found 114 molecules matching the query 76: [10:14:10] INFO: Creating output 76: [10:14:10] INFO: Done! 76: [10:14:11] INFO: Doing substructure query 76: [10:14:11] INFO: Fingerprint screenout rate: 23 of 30 (%76.67) 76: [10:14:11] INFO: Found 5 molecules matching the query 76: [10:14:11] INFO: Creating output 76: [10:14:11] INFO: Done! 76: [10:14:12] INFO: Doing substructure query 76: [10:14:12] INFO: Found 25 molecules matching the query 76: [10:14:12] INFO: Creating output 76: [10:14:12] INFO: Done! 76: [10:14:13] INFO: Reading query molecules and generating fingerprints 76: [10:14:18] INFO: Finding Neighbors 76: [10:14:19] INFO: The search took 0.9 seconds 76: [10:14:19] INFO: Creating output 76: [10:14:19] INFO: Done! 76: [10:14:20] INFO: Reading query molecules and generating fingerprints 76: [10:14:20] INFO: Finding Neighbors 76: [10:14:20] INFO: The search took 0.0 seconds 76: [10:14:20] INFO: Creating output 76: [10:14:20] INFO: Done! 76: [10:14:21] INFO: Reading molecules and constructing molecular database. 76: [10:14:21] INFO: Generating molecular database in file testData/bzr\Compounds.sqlt 76: [10:14:21] INFO: Processing 10 molecules 76: [10:14:21] INFO: Generating fingerprints and descriptors: 76: [10:14:21] INFO: Finished. 76: [10:14:23] INFO: Reading molecules and constructing molecular database. 76: [10:14:23] INFO: Generating molecular database in file testData/bzr\Compounds.sqlt 76: [10:14:23] INFO: Processing 10 molecules 76: [10:14:23] INFO: Generating fingerprints and descriptors: 76: [10:14:23] INFO: Finished. 76: .........Traceback (most recent call last): 76: File "CreateDb.py", line 460, in <module> 76: CreateDb(options,dataFilename) 76: File "CreateDb.py", line 214, in CreateDb 76: startAnew=not options.updateDb 76: File "C:\RDKit\rdkit\Chem\MolDb\Loader_sa.py", line 111, in LoadDb 76: os.unlink(dbName) 76: WindowsError: [Error 32] The process cannot access the file because it is being used by another process: 'testData/bzr\\Compounds.sqlt' 76: [10:14:24] INFO: Reading molecules and constructing molecular database. 76: [10:14:24] INFO: Generating molecular database in file testData/bzr\Compounds.sqlt 76: [10:14:24] INFO: Processing 10 molecules 76: [10:14:25] INFO: Guessing that mol format is 'sdf'. Use --molFormat argument if this is wrong. 76: [10:14:25] INFO: Reading molecules and constructing molecular database. 76: [10:14:25] INFO: Generating molecular database in file testData/bzr\Compounds.sqlt 76: [10:14:25] INFO: Processing 163 molecules 76: [10:14:25] INFO: done 100 76: [10:14:26] INFO: Generating fingerprints and descriptors: 76: [10:14:27] INFO: Finished. 76: [10:14:28] INFO: Reading query molecules and generating fingerprints 76: [10:14:28] INFO: Finding Neighbors 76: [10:14:28] INFO: The search took 0.3 seconds 76: [10:14:28] INFO: Creating output 76: [10:14:28] INFO: Done! 76: [10:14:30] INFO: Reading molecules and constructing molecular database. 76: [10:14:30] INFO: Generating molecular database in file testData/bzr\Compounds.sqlt 76: [10:14:30] INFO: Processing 10 molecules 76: [10:14:30] INFO: Generating fingerprints and descriptors: 76: [10:14:30] INFO: Finished. 76: [10:14:31] INFO: Reading molecules and constructing molecular database. 76: [10:14:31] INFO: Generating molecular database in file testData/bzr\Compounds.sqlt 76: [10:14:31] INFO: Processing 10 molecules 76: [10:14:32] INFO: Generating fingerprints and descriptors: 76: [10:14:32] INFO: Finished. 76: F.. 76: ====================================================================== 76: FAIL: test4CreateOptions (__main__.TestCase) 76: ---------------------------------------------------------------------- 76: Traceback (most recent call last): 76: File "TestDbCLI.py", line 412, in test4CreateOptions 76: self.failIf(res) 76: AssertionError: 1 is not false 76: 76: ---------------------------------------------------------------------- 76: Ran 12 tests in 42.907s 76: 76: FAILED (failures=1) 1/1 Test #76: pythonTestDbCLI ..................***Failed 43.55 sec 0% tests passed, 1 tests failed out of 1 Total Test time (real) = 43.77 sec The following tests FAILED: 76 - pythonTestDbCLI (Failed) Errors while running CTest ______________________________________________________________________ PLEASE READ: This email is confidential and may be privileged. 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