Hello, I'm continuing to try to get through the 165 build tests in RDKit. I am doing a local source build under Ubuntu 18.04.4 LTS running in a VM using Oracle VirtualBox (host Windows 10). With help from Paolo Tosco (thank you so much), I was able to get from 87 tests failing down to 47 tests failing. It turns out it was a environment variable issue with the python tests. Now I am trying to figure out why the C++ tests are failing.
Focusing in on the first C++ test that fails, which is number 40 (graphmolTestsCatch), I get the following: $ LD_LIBRARY_PATH=~/conda-rdkit/rdkit/lib PYTHONPATH=~/conda-rdkit/rdkit RDBASE=~/conda-rdkit/rdkit ctest -I 40,40 -V UpdateCTestConfiguration from :/home/deep/conda-rdkit/rdkit/build/DartConfiguration.tcl Parse Config file:/home/deep/conda-rdkit/rdkit/build/DartConfiguration.tcl Add coverage exclude regular expressions. SetCTestConfiguration:CMakeCommand:/home/deep/anaconda3/bin/cmake UpdateCTestConfiguration from :/home/deep/conda-rdkit/rdkit/build/DartConfiguration.tcl Parse Config file:/home/deep/conda-rdkit/rdkit/build/DartConfiguration.tcl Test project /home/deep/conda-rdkit/rdkit/build Constructing a list of tests Done constructing a list of tests Updating test list for fixtures Added 0 tests to meet fixture requirements Checking test dependency graph... Checking test dependency graph end test 40 Start 40: graphmolTestsCatch 40: Test command: /home/deep/conda-rdkit/rdkit/build/Code/GraphMol/graphmolTestsCatch 40: Test timeout computed to be: 1500 40: 40: ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 40: graphmolTestsCatch is a Catch v2.1.2 host application. 40: Run with -? for options 40: 40: ----------------------------------------------------------- 40: handling of bondStereoCare in updateQueryProperties 40: fully specified 40: ----------------------------------------------------------- 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1122 40: ........................................................... 40: 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1122: FAILED: 40: {Unknown expression after the reported line} 40: due to unexpected exception with message: 40: RingInfo not initialized 40: 40: ----------------------------------------------------------- 40: handling of bondStereoCare in updateQueryProperties 40: fully unspecified 40: ----------------------------------------------------------- 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1153 40: ........................................................... 40: 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1153: FAILED: 40: {Unknown expression after the reported line} 40: due to unexpected exception with message: 40: RingInfo not initialized 40: 40: ----------------------------------------------------------- 40: handling of bondStereoCare in updateQueryProperties 40: partially unspecified 40: ----------------------------------------------------------- 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1184 40: ........................................................... 40: 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1184: FAILED: 40: {Unknown expression after the reported line} 40: due to unexpected exception with message: 40: RingInfo not initialized 40: 40: ----------------------------------------------------------- 40: handling of bondStereoCare in updateQueryProperties 40: V2000 40: ----------------------------------------------------------- 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1303 40: ........................................................... 40: 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1303: FAILED: 40: {Unknown expression after the reported line} 40: due to unexpected exception with message: 40: RingInfo not initialized 40: 40: ----------------------------------------------------------- 40: handling of bondStereoCare in updateQueryProperties 40: molecule from SMILES 40: ----------------------------------------------------------- 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1332 40: ........................................................... 40: 40: /home/deep/conda-rdkit/rdkit/Code/GraphMol/catch_graphmol.cpp:1332: FAILED: 40: {Unknown expression after the reported line} 40: due to unexpected exception with message: 40: RingInfo not initialized 40: 40: =============================================================================== 40: test cases: 27 | 26 passed | 1 failed 40: assertions: 305 | 300 passed | 5 failed 40: 1/1 Test #40: graphmolTestsCatch ...............***Failed 0.09 sec 0% tests passed, 1 tests failed out of 1 Total Test time (real) = 0.11 sec The following tests FAILED: 40 - graphmolTestsCatch (Failed) Errors while running CTest $ I have searched through the archives of this discussion list, but not found anything helpful, but that could also be because I'm unsure for what terms to search. Has anyone seen this before? Does anyone have any suggestions of what I might look at to proceed? Any guidance anyone could offer in this area would be most appreciated. Thank you in advance. Earl Higgins This message and any attachment are confidential and may be privileged or otherwise protected from disclosure. If you are not the intended recipient, you must not copy this message or attachment or disclose the contents to any other person. If you have received this transmission in error, please notify the sender immediately and delete the message and any attachment from your system. Merck KGaA, Darmstadt, Germany and any of its subsidiaries do not accept liability for any omissions or errors in this message which may arise as a result of E-Mail-transmission or for damages resulting from any unauthorized changes of the content of this message and any attachment thereto. 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