Thanks for posting that and letting us know about it!
On Sun, Nov 5, 2017 at 4:56 PM, Kiran Telukunta <
kiran.teluku...@indiayouth.info> wrote:
> 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.teluku...@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
>>
>>
>
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