This worked after setting the PYTHONPATH and installing pandas.
so the blog is completely ready if someone wants to use.
On 5 November 2017 at 12:49, Kiran Telukunta <kiran.telukunta@indiayouth.
info> wrote:
> Hi All,
>
> I was trying to install RDKit in the virtual environment with this
> procedure
> <https://indiayouthtechtips.blogspot.de/2017/11/rdkit-installation-in-virtual.html>
> .
>
> But then it is not working completely and getting following errors with
> ctest
> _____________________________________
>
> ctest
> Test project /home/CD/CLPB/VEs/VM1/RDKit/build
> Start 1: testDict
> 1/130 Test #1: testDict ........................... Passed 0.87
> sec
> Start 2: testRDValue
> 2/130 Test #2: testRDValue ........................ Passed 0.00
> sec
> Start 3: testDataStructs
> 3/130 Test #3: testDataStructs .................... Passed 0.00
> sec
> Start 4: testFPB
> 4/130 Test #4: testFPB ............................ Passed 0.00
> sec
> Start 5: testMultiFPB
> 5/130 Test #5: testMultiFPB ....................... Passed 0.00
> sec
> Start 6: pyBV
> 6/130 Test #6: pyBV ...............................***Failed 0.01
> sec
> Start 7: pyDiscreteValueVect
> 7/130 Test #7: pyDiscreteValueVect ................***Failed 0.01
> sec
> Start 8: pySparseIntVect
> 8/130 Test #8: pySparseIntVect ....................***Failed 0.01
> sec
> Start 9: pyFPB
> 9/130 Test #9: pyFPB ..............................***Failed 0.01
> sec
> Start 10: testTransforms
> 10/130 Test #10: testTransforms ..................... Passed 0.00
> sec
> Start 11: testGrid
> 11/130 Test #11: testGrid ........................... Passed 0.01
> sec
> Start 12: testPyGeometry
> 12/130 Test #12: testPyGeometry .....................***Failed 0.01
> sec
> Start 13: testMatrices
> 13/130 Test #13: testMatrices ....................... Passed 0.00
> sec
> Start 14: testAlignment
> 14/130 Test #14: testAlignment ...................... Passed 0.00
> sec
> Start 15: pyAlignment
> 15/130 Test #15: pyAlignment ........................***Failed 0.01
> sec
> Start 16: testOptimizer
> 16/130 Test #16: testOptimizer ...................... Passed 0.00
> sec
> Start 17: testUFFForceField
> 17/130 Test #17: testUFFForceField .................. Passed 0.03
> sec
> Start 18: testMMFFForceField
> 18/130 Test #18: testMMFFForceField ................. Passed 7.32
> sec
> Start 19: pyForceFieldConstraints
> 19/130 Test #19: pyForceFieldConstraints ............***Failed 0.01
> sec
> Start 20: testDistGeom
> 20/130 Test #20: testDistGeom ....................... Passed 0.01
> sec
> Start 21: pyDistGeom
> 21/130 Test #21: pyDistGeom .........................***Failed 0.04
> sec
> Start 22: graphmolTest1
> 22/130 Test #22: graphmolTest1 ...................... Passed 0.05
> sec
> Start 23: graphmolcpTest
> 23/130 Test #23: graphmolcpTest ..................... Passed 0.01
> sec
> Start 24: graphmolqueryTest
> 24/130 Test #24: graphmolqueryTest .................. Passed 0.01
> sec
> Start 25: graphmolMolOpsTest
> 25/130 Test #25: graphmolMolOpsTest ................. Passed 1.12
> sec
> Start 26: graphmoltestCanon
> 26/130 Test #26: graphmoltestCanon .................. Passed 0.00
> sec
> Start 27: graphmoltestChirality
> 27/130 Test #27: graphmoltestChirality .............. Passed 0.02
> sec
> Start 28: graphmoltestPickler
> 28/130 Test #28: graphmoltestPickler ................ Passed 0.12
> sec
> Start 29: graphmoltestPicklerGlobalSetting
> 29/130 Test #29: graphmoltestPicklerGlobalSetting ... Passed 0.01
> sec
> Start 30: graphmolIterTest
> 30/130 Test #30: graphmolIterTest ................... Passed 0.01
> sec
> Start 31: hanoiTest
> 31/130 Test #31: hanoiTest .......................... Passed 11.86
> sec
> Start 32: graphmolMemTest1
> 32/130 Test #32: graphmolMemTest1 ................... Passed 0.00
> sec
> Start 33: resMolSupplierTest
> 33/130 Test #33: resMolSupplierTest ................. Passed 0.30
> sec
> Start 34: molBundleTest
> 34/130 Test #34: molBundleTest ...................... Passed 0.01
> sec
> Start 35: testDepictor
> 35/130 Test #35: testDepictor ....................... Passed 0.16
> sec
> Start 36: pyDepictor
> 36/130 Test #36: pyDepictor .........................***Failed 0.04
> sec
> Start 37: smiTest1
> 37/130 Test #37: smiTest1 ........................... Passed 0.10
> sec
> Start 38: cxsmilesTest
> 38/130 Test #38: cxsmilesTest ....................... Passed 0.01
> sec
> Start 39: smaTest1
> 39/130 Test #39: smaTest1 ........................... Passed 0.45
> sec
> Start 40: fileParsersTest1
> 40/130 Test #40: fileParsersTest1 ................... Passed 6.11
> sec
> Start 41: testMolSupplier
> 41/130 Test #41: testMolSupplier .................... Passed 0.07
> sec
> Start 42: testMolWriter
> 42/130 Test #42: testMolWriter ...................... Passed 0.13
> sec
> Start 43: testTplParser
> 43/130 Test #43: testTplParser ...................... Passed 0.01
> sec
> Start 44: testMol2ToMol
> 44/130 Test #44: testMol2ToMol ...................... Passed 0.01
> sec
> Start 45: testSequence
> 45/130 Test #45: testSequence ....................... Passed 0.02
> sec
> Start 46: testSubstructMatch
> 46/130 Test #46: testSubstructMatch ................. Passed 0.27
> sec
> Start 47: testReaction
> 47/130 Test #47: testReaction ....................... Passed 0.10
> sec
> Start 48: testReactionFingerprints
> 48/130 Test #48: testReactionFingerprints ........... Passed 0.01
> sec
> Start 49: testEnumeration
> 49/130 Test #49: testEnumeration ....................***Exception:
> SegFault 0.09 sec
> Start 50: pyChemReactions
> 50/130 Test #50: pyChemReactions ....................***Failed 0.03
> sec
> Start 51: pyChemReactionEnumerations
> 51/130 Test #51: pyChemReactionEnumerations .........***Failed 0.01
> sec
> Start 52: pyChemReactionSanitize
> 52/130 Test #52: pyChemReactionSanitize .............***Failed 0.01
> sec
> Start 53: testChemTransforms
> 53/130 Test #53: testChemTransforms ................. Passed 0.04
> sec
> Start 54: testSubgraphs1
> 54/130 Test #54: testSubgraphs1 ..................... Passed 0.14
> sec
> Start 55: testSubgraphs2
> 55/130 Test #55: testSubgraphs2 ..................... Passed 0.01
> sec
> Start 56: filterCatalogTest
> 56/130 Test #56: filterCatalogTest .................. Passed 0.05
> sec
> Start 57: pyFilterCatalog
> 57/130 Test #57: pyFilterCatalog ....................***Failed 0.03
> sec
> Start 58: testFragCatalog
> 58/130 Test #58: testFragCatalog .................... Passed 0.37
> sec
> Start 59: pyFragCatalog
> 59/130 Test #59: pyFragCatalog ......................***Failed 0.01
> sec
> Start 60: testDescriptors
> 60/130 Test #60: testDescriptors .................... Passed 1.53
> sec
> Start 61: testPBF
> 61/130 Test #61: testPBF ............................ Passed 0.11
> sec
> Start 62: testRDF
> 62/130 Test #62: testRDF ............................ Passed 0.30
> sec
> Start 63: testMORSE
> 63/130 Test #63: testMORSE .......................... Passed 0.48
> sec
> Start 64: test3D
> 64/130 Test #64: test3D ............................. Passed 0.25
> sec
> Start 65: testWHIM
> 65/130 Test #65: testWHIM ........................... Passed 0.19
> sec
> Start 66: testGETAWAY
> 66/130 Test #66: testGETAWAY ........................ Passed 0.69
> sec
> Start 67: testAUTOCORR3D
> 67/130 Test #67: testAUTOCORR3D ..................... Passed 0.18
> sec
> Start 68: testAUTOCORR2D
> 68/130 Test #68: testAUTOCORR2D ..................... Passed 0.17
> sec
> Start 69: pyMolDescriptors
> 69/130 Test #69: pyMolDescriptors ...................***Failed 0.01
> sec
> Start 70: pyMolDescriptors3D
> 70/130 Test #70: pyMolDescriptors3D .................***Failed 0.01
> sec
> Start 71: testFingerprints
> 71/130 Test #71: testFingerprints ................... Passed 3.41
> sec
> Start 72: testPartialCharges
> 72/130 Test #72: testPartialCharges ................. Passed 0.01
> sec
> Start 73: pyPartialCharges
> 73/130 Test #73: pyPartialCharges ...................***Failed 0.01
> sec
> Start 74: testMolTransforms
> 74/130 Test #74: testMolTransforms .................. Passed 0.01
> sec
> Start 75: pyMolTransforms
> 75/130 Test #75: pyMolTransforms ....................***Failed 0.01
> sec
> Start 76: testMMFFForceFieldHelpers
> 76/130 Test #76: testMMFFForceFieldHelpers .......... Passed 4.63
> sec
> Start 77: testUFFForceFieldHelpers
> 77/130 Test #77: testUFFForceFieldHelpers ........... Passed 5.51
> sec
> Start 78: testCrystalForceField
> 78/130 Test #78: testCrystalForceField .............. Passed 0.02
> sec
> Start 79: pyForceFieldHelpers
> 79/130 Test #79: pyForceFieldHelpers ................***Failed 0.01
> sec
> Start 80: testDistGeomHelpers
> 80/130 Test #80: testDistGeomHelpers ................ Passed 25.08
> sec
> Start 81: pyDistGeom
> 81/130 Test #81: pyDistGeom .........................***Failed 0.04
> sec
> Start 82: testMolAlign
> 82/130 Test #82: testMolAlign ....................... Passed 44.46
> sec
> Start 83: pyMolAlign
> 83/130 Test #83: pyMolAlign .........................***Failed 0.01
> sec
> Start 84: testFeatures
> 84/130 Test #84: testFeatures ....................... Passed 0.01
> sec
> Start 85: pyChemicalFeatures
> 85/130 Test #85: pyChemicalFeatures .................***Failed 0.01
> sec
> Start 86: testShapeHelpers
> 86/130 Test #86: testShapeHelpers ................... Passed 0.01
> sec
> Start 87: pyShapeHelpers
> 87/130 Test #87: pyShapeHelpers .....................***Failed 0.01
> sec
> Start 88: testMolCatalog
> 88/130 Test #88: testMolCatalog ..................... Passed 0.01
> sec
> Start 89: pyMolCatalog
> 89/130 Test #89: pyMolCatalog .......................***Failed 0.01
> sec
> Start 90: moldraw2DTest1
> 90/130 Test #90: moldraw2DTest1 ..................... Passed 0.70
> sec
> Start 91: moldraw2DRxnTest1
> 91/130 Test #91: moldraw2DRxnTest1 .................. Passed 0.02
> sec
> Start 92: pyMolDraw2D
> 92/130 Test #92: pyMolDraw2D ........................***Failed 0.01
> sec
> Start 93: testFMCS
> 93/130 Test #93: testFMCS ........................... Passed 0.35
> sec
> Start 94: pyFMCS
> 94/130 Test #94: pyFMCS .............................***Failed 0.01
> sec
> Start 95: FMCStest
> 95/130 Test #95: FMCStest ........................... Passed 0.01
> sec
> Start 96: testMolHash
> 96/130 Test #96: testMolHash ........................ Passed 0.03
> sec
> Start 97: pyMolHash
> 97/130 Test #97: pyMolHash ..........................***Failed 0.01
> sec
> Start 98: testMMPA
> 98/130 Test #98: testMMPA ........................... Passed 0.06
> sec
> Start 99: pyMMPA
> 99/130 Test #99: pyMMPA .............................***Failed 0.01
> sec
> Start 100: testStructChecker
> 100/130 Test #100: testStructChecker .................. Passed 0.03
> sec
> Start 101: pyStructChecker
> 101/130 Test #101: pyStructChecker ....................***Failed 0.01
> sec
> Start 102: testReducedGraphs
> 102/130 Test #102: testReducedGraphs .................. Passed 0.01
> sec
> Start 103: pyReducedGraphs
> 103/130 Test #103: pyReducedGraphs ....................***Failed 0.01
> sec
> Start 104: trajectoryTest
> 104/130 Test #104: trajectoryTest ..................... Passed 0.14
> sec
> Start 105: substructLibraryTest
> 105/130 Test #105: substructLibraryTest ............... Passed 0.16
> sec
> Start 106: pySubstructLibrary
> 106/130 Test #106: pySubstructLibrary .................***Failed 0.02
> sec
> Start 107: testRGroupDecomp
> 107/130 Test #107: testRGroupDecomp ................... Passed 0.08
> sec
> Start 108: pyRGroupDecomposition
> 108/130 Test #108: pyRGroupDecomposition ..............***Failed 0.01
> sec
> Start 109: testSLNParse
> 109/130 Test #109: testSLNParse ....................... Passed 0.54
> sec
> Start 110: pySLNParse
> 110/130 Test #110: pySLNParse .........................***Failed 0.01
> sec
> Start 111: pyGraphMolWrap
> 111/130 Test #111: pyGraphMolWrap .....................***Failed 0.05
> sec
> Start 112: pyTestConformerWrap
> 112/130 Test #112: pyTestConformerWrap ................***Failed 0.01
> sec
> Start 113: pyTestTrajectory
> 113/130 Test #113: pyTestTrajectory ...................***Failed 0.01
> sec
> Start 114: pyTestThreads
> 114/130 Test #114: pyTestThreads ......................***Failed 0.01
> sec
> Start 115: testQuery
> 115/130 Test #115: testQuery .......................... Passed 0.00
> sec
> Start 116: testMatCalc
> 116/130 Test #116: testMatCalc ........................ Passed 0.00
> sec
> Start 117: pyMatCalc
> 117/130 Test #117: pyMatCalc ..........................***Failed 0.01
> sec
> Start 118: testSimDivPickers
> 118/130 Test #118: testSimDivPickers .................. Passed 0.00
> sec
> Start 119: pySimDivPickers
> 119/130 Test #119: pySimDivPickers ....................***Failed 0.01
> sec
> Start 120: pyRanker
> 120/130 Test #120: pyRanker ...........................***Failed 0.04
> sec
> Start 121: testChemicalFeatures
> 121/130 Test #121: testChemicalFeatures ............... Passed 0.00
> sec
> Start 122: pyFeatures
> 122/130 Test #122: pyFeatures .........................***Failed 0.01
> sec
> Start 123: pythonTestDbCLI
> 123/130 Test #123: pythonTestDbCLI ....................***Failed 0.01
> sec
> Start 124: pythonTestDirML
> 124/130 Test #124: pythonTestDirML ....................***Failed 0.01
> sec
> Start 125: pythonTestDirDataStructs
> 125/130 Test #125: pythonTestDirDataStructs ...........***Failed 0.01
> sec
> Start 126: pythonTestDirDbase
> 126/130 Test #126: pythonTestDirDbase .................***Failed 0.01
> sec
> Start 127: pythonTestDirSimDivFilters
> 127/130 Test #127: pythonTestDirSimDivFilters .........***Failed 0.01
> sec
> Start 128: pythonTestDirVLib
> 128/130 Test #128: pythonTestDirVLib ..................***Failed 0.01
> sec
> Start 129: pythonTestDirChem
> 129/130 Test #129: pythonTestDirChem ..................***Failed 0.01
> sec
> Start 130: pythonTestSping
> 130/130 Test #130: pythonTestSping ....................***Failed 0.01
> sec
>
> 62% tests passed, 50 tests failed out of 130
>
> Total Test time (real) = 119.77 sec
>
> The following tests FAILED:
> 6 - pyBV (Failed)
> 7 - pyDiscreteValueVect (Failed)
> 8 - pySparseIntVect (Failed)
> 9 - pyFPB (Failed)
> 12 - testPyGeometry (Failed)
> 15 - pyAlignment (Failed)
> 19 - pyForceFieldConstraints (Failed)
> 21 - pyDistGeom (Failed)
> 36 - pyDepictor (Failed)
> 49 - testEnumeration (SEGFAULT)
> 50 - pyChemReactions (Failed)
> 51 - pyChemReactionEnumerations (Failed)
> 52 - pyChemReactionSanitize (Failed)
> 57 - pyFilterCatalog (Failed)
> 59 - pyFragCatalog (Failed)
> 69 - pyMolDescriptors (Failed)
> 70 - pyMolDescriptors3D (Failed)
> 73 - pyPartialCharges (Failed)
> 75 - pyMolTransforms (Failed)
> 79 - pyForceFieldHelpers (Failed)
> 81 - pyDistGeom (Failed)
> 83 - pyMolAlign (Failed)
> 85 - pyChemicalFeatures (Failed)
> 87 - pyShapeHelpers (Failed)
> 89 - pyMolCatalog (Failed)
> 92 - pyMolDraw2D (Failed)
> 94 - pyFMCS (Failed)
> 97 - pyMolHash (Failed)
> 99 - pyMMPA (Failed)
> 101 - pyStructChecker (Failed)
> 103 - pyReducedGraphs (Failed)
> 106 - pySubstructLibrary (Failed)
> 108 - pyRGroupDecomposition (Failed)
> 110 - pySLNParse (Failed)
> 111 - pyGraphMolWrap (Failed)
> 112 - pyTestConformerWrap (Failed)
> 113 - pyTestTrajectory (Failed)
> 114 - pyTestThreads (Failed)
> 117 - pyMatCalc (Failed)
> 119 - pySimDivPickers (Failed)
> 120 - pyRanker (Failed)
> 122 - pyFeatures (Failed)
> 123 - pythonTestDbCLI (Failed)
> 124 - pythonTestDirML (Failed)
> 125 - pythonTestDirDataStructs (Failed)
> 126 - pythonTestDirDbase (Failed)
> 127 - pythonTestDirSimDivFilters (Failed)
> 128 - pythonTestDirVLib (Failed)
> 129 - pythonTestDirChem (Failed)
> 130 - pythonTestSping (Failed)
> Errors while running CTest
>
> ____________________________________
>
> What could have went wrong?
>
> Regards,
> Kiran
>
>
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
