Hi,

If I checkout and either use master or develop, the Docker build ("docker build .") breaks (Docker runs on Fedora):

[...] [100%] Built target rdMolDescriptors [100%] Linking CXX shared module ../../../../rdkit/Chem/rdChemReactions.so [100%] Built target rdChemReactions [100%] Linking CXX executable testReaction [100%] Built target testReaction ++ uname

[[ Linux == \L\i\n\u\x ]]
RDBASE=/home/rdkit/bld/rdkit_1494777495800/work
LD_LIBRARY_PATH=/home/rdkit/bld/rdkit_1494777495800/_b_env_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_placehold_pl/lib:/home/rdkit/bld/rdkit_1494777495800/work/lib
PYTHONPATH=/home/rdkit/bld/rdkit_1494777495800/work
ctest -j4 --output-on-failure Test project /home/rdkit/bld/rdkit_1494777495800/work Start 1: testInchi Start 2: testAvalonLib1 Start 3: pyAvalonTools Start 4: testDict 1/118 Test #3: pyAvalonTools ...................... Passed 0.19 sec Start 5: testRDValue 2/118 Test #5: testRDValue ........................ Passed 0.30 sec Start 6: testDataStructs 3/118 Test #6: testDataStructs .................... Passed 0.20 sec Start 7: testFPB 4/118 Test #7: testFPB ............................ Passed 0.30 sec Start 8: testMultiFPB 5/118 Test #8: testMultiFPB ....................... Passed 0.01 sec Start 9: pyBV 6/118 Test #9: pyBV ............................... Passed 0.42 sec Start 10: pyDiscreteValueVect 7/118 Test #4: testDict ........................... Passed 2.53 sec 8/118 Test #10: pyDiscreteValueVect ................ Passed 0.30 sec Start 11: pySparseIntVect Start 12: pyFPB 9/118 Test #11: pySparseIntVect .................... Passed 0.20 sec Start 13: testTransforms 10/118 Test #12: pyFPB .............................. Passed 0.30 sec 11/118 Test #13: testTransforms ..................... Passed 0.20 sec Start 14: testGrid Start 15: testPyGeometry 12/118 Test #14: testGrid ........................... Passed 0.11 sec 13/118 Test #15: testPyGeometry ..................... Passed 0.12 sec Start 16: testMatrices Start 17: testAlignment 14/118 Test #17: testAlignment ...................... Passed 0.10 sec 15/118 Test #16: testMatrices ....................... Passed 0.20 sec Start 18: pyAlignment Start 19: testOptimizer 16/118 Test #19: testOptimizer ...................... Passed 0.10 sec 17/118 Test #18: pyAlignment ........................ Passed 0.20 sec Start 20: testUFFForceField Start 21: testMMFFForceField 18/118 Test #20: testUFFForceField .................. Passed 0.11 sec Start 22: pyForceFieldConstraints 19/118 Test #22: pyForceFieldConstraints ............ Passed 0.91 sec 20/118 Test #1: testInchi .......................... Passed 4.99 sec Start 23: testDistGeom Start 24: pyDistGeom 21/118 Test #24: pyDistGeom ......................... Passed 0.10 sec 22/118 Test #23: testDistGeom ....................... Passed 0.10 sec Start 25: graphmolTest1 Start 26: graphmolcpTest 23/118 Test #26: graphmolcpTest ..................... Passed 0.10 sec 24/118 Test #25: graphmolTest1 ...................... Passed 0.10 sec Start 27: graphmolqueryTest Start 28: graphmolMolOpsTest 25/118 Test #27: graphmolqueryTest .................. Passed 0.20 sec Start 29: graphmoltestCanon 26/118 Test #29: graphmoltestCanon .................. Passed 0.20 sec Start 30: graphmoltestChirality 27/118 Test #30: graphmoltestChirality .............. Passed 0.20 sec Start 31: graphmoltestPickler 28/118 Test #28: graphmolMolOpsTest ................. Passed 1.05 sec 29/118 Test #31: graphmoltestPickler ................ Passed 0.22 sec Start 32: graphmoltestPicklerGlobalSetting Start 33: graphmolIterTest 30/118 Test #32: graphmoltestPicklerGlobalSetting ... Passed 0.10 sec 31/118 Test #33: graphmolIterTest ................... Passed 0.20 sec Start 34: hanoiTest Start 35: graphmolMemTest1 32/118 Test #35: graphmolMemTest1 ................... Passed 0.20 sec Start 36: resMolSupplierTest 33/118 Test #36: resMolSupplierTest ................. Passed 1.11 sec Start 37: testDepictor 34/118 Test #37: testDepictor ....................... Passed 0.30 sec Start 38: pyDepictor 35/118 Test #38: pyDepictor ......................... Passed 0.60 sec Start 39: smiTest1 36/118 Test #39: smiTest1 ........................... Passed 0.30 sec Start 40: cxsmilesTest 37/118 Test #40: cxsmilesTest ....................... Passed 0.20 sec Start 41: smaTest1 38/118 Test #41: smaTest1 ........................... Passed 1.11 sec Start 42: fileParsersTest1 39/118 Test #21: testMMFFForceField ................. Passed 8.44 sec Start 43: testMolSupplier 40/118 Test #43: testMolSupplier .................... Passed 0.40 sec Start 44: testMolWriter 41/118 Test #44: testMolWriter ...................... Passed 0.40 sec Start 45: testTplParser 42/118 Test #45: testTplParser ...................... Passed 0.02 sec Start 46: testMol2ToMol 43/118 Test #46: testMol2ToMol ...................... Passed 0.04 sec Start 47: testSequence 44/118 Test #47: testSequence ....................... Passed 0.05 sec Start 48: testSubstructMatch 45/118 Test #2: testAvalonLib1 ..................... Passed 14.73 sec Start 49: testReaction 46/118 Test #48: testSubstructMatch ................. Passed 0.71 sec 47/118 Test #49: testReaction ....................... Passed 0.41 sec Start 50: testReactionFingerprints Start 51: testEnumeration 48/118 Test #50: testReactionFingerprints ........... Passed 0.03 sec 49/118 Test #51: testEnumeration .................... Passed 0.23 sec Start 52: pyChemReactions Start 53: pyChemReactionEnumerations 50/118 Test #52: pyChemReactions .................... Passed 0.30 sec Start 54: pyChemReactionSanitize 51/118 Test #54: pyChemReactionSanitize ............. Passed 0.16 sec Start 55: testChemTransforms 52/118 Test #55: testChemTransforms ................. Passed 0.31 sec Start 56: testSubgraphs1 53/118 Test #53: pyChemReactionEnumerations ......... Passed 1.05 sec Start 57: testSubgraphs2 54/118 Test #57: testSubgraphs2 ..................... Passed 0.01 sec 55/118 Test #56: testSubgraphs1 ..................... Passed 0.39 sec Start 58: filterCatalogTest Start 59: pyFilterCatalog 56/118 Test #58: filterCatalogTest .................. Passed 0.40 sec Start 60: testFragCatalog 57/118 Test #59: pyFilterCatalog .................... Passed 1.01 sec Start 61: pyFragCatalog 58/118 Test #60: testFragCatalog .................... Passed 0.50 sec 59/118 Test #61: pyFragCatalog ...................... Passed 0.20 sec Start 62: testDescriptors Start 63: testPBF 60/118 Test #63: testPBF ............................ Passed 0.30 sec Start 64: test3D 61/118 Test #64: test3D ............................. Passed 0.92 sec Start 65: pyMolDescriptors 62/118 Test #65: pyMolDescriptors ................... Passed 0.52 sec Start 66: testFingerprints 63/118 Test #62: testDescriptors .................... Passed 3.66 sec Start 67: testPartialCharges 64/118 Test #67: testPartialCharges ................. Passed 0.04 sec Start 68: pyPartialCharges 65/118 Test #68: pyPartialCharges ................... Passed 0.32 sec Start 69: testMolTransforms 66/118 Test #69: testMolTransforms .................. Passed 0.04 sec Start 70: pyMolTransforms 67/118 Test #42: fileParsersTest1 ................... Passed 12.46 sec Start 71: testMMFFForceFieldHelpers 68/118 Test #70: pyMolTransforms .................... Passed 0.32 sec Start 72: testUFFForceFieldHelpers 69/118 Test #66: testFingerprints ................... Passed 8.58 sec Start 73: testCrystalForceField 70/118 Test #73: testCrystalForceField .............. Passed 0.05 sec Start 74: pyForceFieldHelpers 71/118 Test #74: pyForceFieldHelpers ................ Passed 0.42 sec 72/118 Test #34: hanoiTest .......................... Passed 23.39 sec Start 75: testDistGeomHelpers Start 76: pyDistGeom 73/118 Test #76: pyDistGeom ......................... Passed 5.56 sec Start 77: testMolAlign 74/118 Test #71: testMMFFForceFieldHelpers .......... Passed 17.79 sec Start 78: pyMolAlign 75/118 Test #72: testUFFForceFieldHelpers ........... Passed 20.72 sec Start 79: testFeatures 76/118 Test #79: testFeatures ....................... Passed 0.20 sec Start 80: pyChemicalFeatures 77/118 Test #80: pyChemicalFeatures ................. Passed 0.25 sec Start 81: testShapeHelpers 78/118 Test #81: testShapeHelpers ................... Passed 0.22 sec Start 82: pyShapeHelpers 79/118 Test #82: pyShapeHelpers ..................... Passed 0.29 sec Start 83: testMolCatalog 80/118 Test #83: testMolCatalog ..................... Passed 0.21 sec Start 84: pyMolCatalog 81/118 Test #84: pyMolCatalog ....................... Passed 0.29 sec Start 85: moldraw2DTest1 82/118 Test #85: moldraw2DTest1 ..................... Passed 2.62 sec Start 86: pyMolDraw2D 83/118 Test #86: pyMolDraw2D ........................ Passed 0.26 sec Start 87: testFMCS 84/118 Test #87: testFMCS ........................... Passed 1.42 sec Start 88: pyFMCS 85/118 Test #88: pyFMCS ............................. Passed 1.42 sec Start 89: FMCStest 86/118 Test #89: FMCStest ........................... Passed 0.21 sec Start 90: testMolHash 87/118 Test #90: testMolHash ........................ Passed 0.21 sec Start 91: pyMolHash 88/118 Test #91: pyMolHash .......................... Passed 0.23 sec Start 92: testMMPA 89/118 Test #92: testMMPA ........................... Passed 0.21 sec Start 93: pyMMPA 90/118 Test #78: pyMolAlign ......................... Passed 14.35 sec 91/118 Test #93: pyMMPA ............................. Passed 1.74 sec Start 94: testStructChecker Start 95: pyStructChecker 92/118 Test #94: testStructChecker .................. Passed 0.10 sec 93/118 Test #95: pyStructChecker .................... Passed 0.15 sec Start 96: testReducedGraphs Start 97: pyReducedGraphs 94/118 Test #97: pyReducedGraphs .................... Passed 0.12 sec 95/118 Test #96: testReducedGraphs .................. Passed 0.12 sec Start 98: trajectoryTest Start 99: testSLNParse 96/118 Test #98: trajectoryTest ..................... Passed 0.16 sec 97/118 Test #99: testSLNParse ....................... Passed 0.16 sec Start 100: pySLNParse Start 101: pyGraphMolWrap 98/118 Test #100: pySLNParse ......................... Passed 0.20 sec Start 102: pyTestConformerWrap 99/118 Test #102: pyTestConformerWrap ................ Passed 0.20 sec Start 103: pyTestTrajectory 100/118 Test #103: pyTestTrajectory ................... Passed 0.60 sec Start 104: pyTestThreads 101/118 Test #104: pyTestThreads ...................... Passed 1.45 sec Start 105: testQuery 102/118 Test #105: testQuery .......................... Passed 0.30 sec Start 106: testMatCalc 103/118 Test #106: testMatCalc ........................ Passed 0.21 sec Start 107: pyMatCalc 104/118 Test #107: pyMatCalc .......................... Passed 0.50 sec Start 108: pySimDivPickers 105/118 Test #108: pySimDivPickers .................... Passed 3.02 sec Start 109: pyRanker 106/118 Test #109: pyRanker ........................... Passed 0.14 sec Start 110: testChemicalFeatures 107/118 Test #110: testChemicalFeatures ............... Passed 0.30 sec Start 111: pyFeatures 108/118 Test #111: pyFeatures ......................... Passed 0.30 sec Start 112: pythonTestDbCLI 109/118 Test #101: pyGraphMolWrap ..................... Passed 8.75 sec Start 113: pythonTestDirML 110/118 Test #113: pythonTestDirML .................... Passed 6.53 sec Start 114: pythonTestDirDataStructs 111/118 Test #114: pythonTestDirDataStructs ........... Passed 0.91 sec Start 115: pythonTestDirDbase 112/118 Test #115: pythonTestDirDbase ................. Passed 0.50 sec Start 116: pythonTestDirSimDivFilters 113/118 Test #116: pythonTestDirSimDivFilters ......... Passed 0.19 sec Start 117: pythonTestDirVLib 114/118 Test #117: pythonTestDirVLib .................. Passed 0.51 sec Start 118: pythonTestDirChem 115/118 Test #112: pythonTestDbCLI .................... Passed 12.67 sec 116/118 Test #75: testDistGeomHelpers ................ Passed 52.92 sec 117/118 Test #77: testMolAlign ....................... Passed 78.98 sec 118/118 Test #118: pythonTestDirChem ..................***Failed 40.60 sec Errors while running CTest ....

Ran 4 tests in 0.031s

OK ......

Ran 6 tests in 0.031s

OK ....[16:07:34]

Pre-condition Violation valence not defined for atoms not associated with molecules Violation occurred on line 267 in file /home/rdkit/bld/rdkit_1494777495800/work/Code/GraphMol/Atom.cpp Failed Expression: dp_mol

.

Ran 5 tests in 0.007s

OK ....

Ran 4 tests in 0.006s

OK ..

Ran 2 tests in 0.007s

OK ......................

Ran 22 tests in 0.025s

OK .....s.................ss

Ran 25 tests in 0.102s

OK (skipped=3) ..s

Ran 3 tests in 0.125s

OK (skipped=1) ...................................

Ran 35 tests in 1.056s

OK ....

Ran 4 tests in 0.013s

OK .

Ran 1 test in 0.007s

OK ......

Ran 6 tests in 0.025s

OK ...

Ran 3 tests in 0.045s

OK .ss.ss.......

Ran 13 tests in 0.786s

OK (skipped=4) ...[16:07:38] WARNING: More than one matching pattern found - picking one [16:07:38] WARNING: More than one matching pattern found - picking one .[16:07:38] WARNING: More than one matching pattern found - picking one ..

Ran 6 tests in 0.061s

OK ........

Ran 8 tests in 0.084s

OK .....

Ran 5 tests in 3.380s

OK [16:07:42] WARNING: Omitted undefined stereo [16:07:42] WARNING: Proton(s) added/removed .....

Ran 5 tests in 8.343s

OK

InChI write Summary: 1164 identical, 0 suffix variance, 17 reasonable

InChI read Summary: 620 identical, 0 variance, 561 reasonable variance ....

Ran 4 tests in 2.088s

OK ......

Ran 6 tests in 0.286s

OK Traceback (most recent call last): File "UnitTestPandasTools.py", line 12, in from rdkit.Chem import PandasTools File "/home/rdkit/bld/rdkit_1494777495800/work/rdkit/Chem/PandasTools.py", line 154, in from pandas.core import format as fmt # older versions ImportError: cannot import name format ..

Ran 2 tests in 0.000s

OK UnitTestDocTestsChem.py:5: DeprecationWarning: The rdkit.Chem.MCS module is deprecated; please use rdkit.Chem.rdFMCS instead. from rdkit.Chem import MCS, FragmentMatcher, MACCSkeys, Descriptors, TemplateAlign /home/rdkit/bld/rdkit_1494777495800/work/rdkit/Chem/MCS.py:1: DeprecationWarning: The rdkit.Chem.MCS module is deprecated; please use rdkit.Chem.rdFMCS instead.

This work was funded by Roche and generously donated to the free

.............[16:07:55] WARNING: More than one matching pattern found - picking one [16:07:55] WARNING: More than one matching pattern found - picking one ........

Ran 21 tests in 0.731s

OK ..

Ran 2 tests in 0.061s

OK ..................

Ran 18 tests in 0.837s

OK ...

Ran 3 tests in 0.073s

OK ........

Ran 8 tests in 0.019s

OK ..

Ran 2 tests in 0.014s

OK ..

Ran 2 tests in 0.011s

OK .

Ran 1 test in 0.056s

OK ........

Ran 8 tests in 0.001s

OK ...

Ran 3 tests in 0.004s

OK ...

Ran 3 tests in 0.001s

OK ....

Ran 4 tests in 0.003s

OK ......

Ran 6 tests in 0.009s

OK ....

Ran 4 tests in 0.012s

OK ....

Ran 4 tests in 2.571s

OK ..........

Ran 10 tests in 0.037s

OK .

Ran 1 test in 0.000s

OK ..........

Ran 10 tests in 0.004s

OK .....

Ran 5 tests in 0.051s

OK .....................

Ran 21 tests in 3.186s

OK .

Ran 1 test in 0.000s

OK ...[16:08:05]

Pre-condition Violation molecule has no conformers Violation occurred on line 37 in file /home/rdkit/bld/rdkit_1494777495800/work/Code/GraphMol/MolChemicalFeatures/MolChemicalFeature.cpp Failed Expression: dp_mol->getNumConformers()

.

Ran 4 tests in 0.018s

OK ..

Ran 2 tests in 6.986s

OK ..

Ran 2 tests in 0.075s

OK ...

Ran 3 tests in 0.008s

OK ....

Ran 4 tests in 0.015s

OK ..........

Ran 10 tests in 0.278s

OK ssssss...s.....

Ran 15 tests in 0.159s

OK (skipped=7) s

Ran 1 test in 0.000s

OK (skipped=1) ..........

Ran 10 tests in 0.425s

OK ..[16:08:14] reaction has no reactants [16:08:14] reaction has no products [16:08:14] initialization failed [16:08:14] reaction has no reactants [16:08:14] reaction has no products .

Ran 3 tests in 0.020s

OK ................[16:08:14] ERROR: [16:08:14] ERROR: .

Ran 17 tests in 0.026s

OK !!! TEST FAILURE: python UnitTestPandasTools.py {} Exception TypeError: "'NoneType' object is not callable" in <function _removeHandlerRef at 0x7f4b48a6b668> ignored

99% tests passed, 1 tests failed out of 118

Total Test time (real) = 115.91 sec

The following tests FAILED: 118 - pythonTestDirChem (Failed) BUILD START: rdkit-conda_version-np111py27_1 (actual version deferred until further download or env creation)

The following NEW packages will be INSTALLED:

boost:           1.56.0-py27_3      local
bzip2:           1.0.6-3                 
cairo:           1.14.6-nox_0       local [nox]
cmake:           3.6.3-0                 
curl:            7.52.1-0                
eigen:           3.2.8-2            local
expat:           2.1.0-0                 
fontconfig:      2.11.1-6                
freetype:        2.5.5-2                 
jbig:            2.1-0                   
jpeg:            9b-0                    
libiconv:        1.14-0                  
libpng:          1.6.27-0                
libtiff:         4.0.6-3                 
libxml2:         2.9.4-0                 
mkl:             2017.0.1-0              
ncurses:         5.9-10                  
nox:             1.0-0              local
numpy:           1.11.3-py27_0           
olefile:         0.44-py27_0             
openssl:         1.0.2k-2                
pandas:          0.20.1-np111py27_0      
pillow:          4.1.1-py27_0            
pip:             9.0.1-py27_1            
pixman:          0.32.6-0                
pkg-config:      0.28-1                  
python:          2.7.13-0                
python-dateutil: 2.6.0-py27_0            
pytz:            2017.2-py27_0           
readline:        6.2-2                   
requests:        2.14.2-py27_0           
setuptools:      27.2.0-py27_0           
six:             1.10.0-py27_0           
sqlite:          3.13.0-0                
tk:              8.5.18-0                
wheel:           0.29.0-py27_0           
xz:              5.2.2-1                 
zlib:            1.2.8-3

Applying patch: u'/home/rdkit/conda-rdkit/rdkit/rdpaths.patch' Patch level ambiguous, selecting least deep BUILD START (revised): rdkit-conda_version-np111py27_1 Package: rdkit-conda_version-np111py27_1 source tree in: /home/rdkit/bld/rdkit_1494777495800/work Traceback (most recent call last): File "/home/rdkit/miniconda/bin/conda-build", line 6, in sys.exit(conda_build.cli.main_build.main()) File "/home/rdkit/miniconda/lib/python2.7/site-packages/conda_build/cli/main_build.py", line 334, in main execute(sys.argv[1:]) File "/home/rdkit/miniconda/lib/python2.7/site-packages/conda_build/cli/main_build.py", line 325, in execute noverify=args.no_verify) File "/home/rdkit/miniconda/lib/python2.7/site-packages/conda_build/api.py", line 97, in build need_source_download=need_source_download, config=config) File "/home/rdkit/miniconda/lib/python2.7/site-packages/conda_build/build.py", line 1518, in build_tree config=config) File "/home/rdkit/miniconda/lib/python2.7/site-packages/conda_build/build.py", line 1143, in build utils.check_call_env(cmd, env=env, cwd=src_dir) File "/home/rdkit/miniconda/lib/python2.7/site-packages/conda_build/utils.py", line 628, in check_call_env return _func_defaulting_env_to_os_environ(subprocess.check_call, *popenargs, **kwargs) File "/home/rdkit/miniconda/lib/python2.7/site-packages/conda_build/utils.py", line 624, in _func_defaulting_env_to_os_environ return func(_args, **kwargs) File "/home/rdkit/miniconda/lib/python2.7/subprocess.py", line 186, in check_call raise CalledProcessError(retcode, cmd) subprocess.CalledProcessError: Command '['/bin/bash', '-x', '-e', '/home/rdkit/bld/rdkit_1494777495800/work/conda_build.sh']' returned non-zero exit status 8 The command '/bin/sh -c conda build boost --quiet --no-anaconda-upload && conda build nox --quiet --no-anaconda-upload && conda build cairo_nox --quiet --no-anaconda-upload && conda build cairocffi --quiet --no-anaconda-upload && conda build eigen --quiet --no-anaconda-upload && conda build rdkit --quiet --no-anaconda-upload && conda build ncurses --quiet --no-anaconda-upload && conda build postgresql --quiet --no-anaconda-upload && conda build rdkit-postgresql --quiet --no-anaconda-upload && conda build postgresql95 --quiet --no-anaconda-upload && conda build rdkit-postgresql95 --quiet --no-anaconda-upload && CONDA_PY=35 conda build boost --quiet --no-anaconda-upload && CONDA_PY=35 conda build nox --quiet --no-anaconda-upload && CONDA_PY=35 conda build cairo_nox --quiet --no-anaconda-upload && CONDA_PY=35 conda build cairocffi --quiet --no-anaconda-upload && CONDA_PY=35 conda build eigen --quiet --no-anaconda-upload && CONDA_PY=35 conda build rdkit --quiet --no-anaconda-upload && CONDA_PY=35 conda build postgresql --quiet --no-anaconda-upload && CONDA_PY=35 conda build rdkit-postgresql --quiet --no-anaconda-upload && CONDA_PY=35 conda build postgresql95 --quiet --no-anaconda-upload && CONDA_PY=35 conda build rdkit-postgresql95 --quiet --no-anaconda-upload && CONDA_NPY=110 conda build rdkit --quiet --no-anaconda-upload && CONDA_PY=35 CONDA_NPY=110 conda build rdkit --quiet --no-anaconda-upload' returned a non-zero code: 1 [sitzmann@green conda-rdkit]$

May 14 '17 16:05 markussitzmann

This is caused by backwards-incompatible changes that were made in v0.20 of pandas. It's been fixed on master and will be part of the 2017_03_2 release, which will fix the conda builds. In the meantime you could downgrade pandas to v0.19 (either manually or by specifying a version < 0.20 in rdkit/meta.yaml) and things should be fine.

May 15 '17 02:05 greglandrum

Thanks, Greg!

May 15 '17 20:05 markussitzmann

conda-rdkit conda-rdkit copied to clipboard

Conda Docker build fails

OK ......

.

OK ....

OK ..

OK ......................

OK .....s.................ss

OK (skipped=3) ..s

OK (skipped=1) ...................................

OK ....

OK .

OK ......

OK ...

OK .ss.ss.......

OK (skipped=4) ...[16:07:38] WARNING: More than one matching pattern found - picking one [16:07:38] WARNING: More than one matching pattern found - picking one .[16:07:38] WARNING: More than one matching pattern found - picking one ..

OK ........

OK .....

OK [16:07:42] WARNING: Omitted undefined stereo [16:07:42] WARNING: Proton(s) added/removed .....

InChI read Summary: 620 identical, 0 variance, 561 reasonable variance ....

OK ......

This work was funded by Roche and generously donated to the free

.............[16:07:55] WARNING: More than one matching pattern found - picking one [16:07:55] WARNING: More than one matching pattern found - picking one ........

OK ..

OK ..................

OK ...

OK ........

OK ..

OK ..

OK .

OK ........

OK ...

OK ...

OK ....

OK ......

OK ....

OK ....

OK ..........

OK .

OK ..........

OK .....

OK .....................

OK .

.

OK ..

OK ..

OK ...

OK ....

OK ..........

OK ssssss...s.....

OK (skipped=7) s

OK (skipped=1) ..........

OK ..[16:08:14] reaction has no reactants [16:08:14] reaction has no products [16:08:14] initialization failed [16:08:14] reaction has no reactants [16:08:14] reaction has no products .

OK ................[16:08:14] ERROR: [16:08:14] ERROR: .

conda-rdkit
conda-rdkit copied to clipboard