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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