Re: [Rdkit-discuss] installation problem

[Li B. <dc...@nu...>]

Hi Greg,

Thank you very much. I uninstalled the previous build and did it again. This time python was found. I can't find the testExecs folder anywhere in RDKit. 

Thanks & regards,
Bowen
=============================================================================
Python 2.6.2 (r262:71605, Apr 14 2009, 22:40:02) [MSC v.1500 32 bit (Intel)] on
win32
Type "help", "copyright", "credits" or "license" for more information.
>>> from rdkit import Chem
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
==============================================================================
E:\Code library\chemoinformatics\RDKit_Q22009_1\Code>..\rdkit\TestRunner.py test_list.py
Could not find executable: testExecs/testDict.exe.
Could not find executable: testExecs/test.exe.
Traceback (most recent call last):
  File "testBV.py", line 1, in <module>
    from rdkit import DataStructs
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DataStructs\__init
__.py", line 7, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testDiscreteValueVect.py", line 10, in <module>
    from rdkit import DataStructs as ds
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DataStructs\__init
__.py", line 7, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testSparseIntVect.py", line 10, in <module>
    from rdkit import DataStructs as ds
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DataStructs\__init
__.py", line 7, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/test.exe.
Could not find executable: testExecs/testMatCalc.exe.
Traceback (most recent call last):
  File "testMatricCalc.py", line 3, in <module>
    from rdkit.DataManip.Metric import rdMetricMatrixCalc as rdmmc
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DataManip\Metric\_
_init__.py", line 7, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testRanker.py", line 3, in <module>
    from rdkit.ML.InfoTheory import rdInfoTheory as rdit
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\ML\InfoTheory\__in
it__.py", line 4, in <module>
    from rdInfoTheory import *
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/testOptimizer.exe.
Could not find executable: testExecs/main.exe.
Could not find executable: testExecs/main.exe.
Traceback (most recent call last):
  File "testAlignment.py", line 3, in <module>
    import rdkit.Numerics.rdAlignment as rdAlg
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Numerics\__init__.
py", line 4, in <module>
    import rdAlignment as Alignment
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/main.exe.
Could not find executable: testExecs/testForceField.exe.
Could not find executable: testExecs/main.exe.
Traceback (most recent call last):
  File "rough_test.py", line 12, in <module>
    from rdkit import DistanceGeometry as DG
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DistanceGeometry\_
_init__.py", line 1, in <module>
    from DistGeom import *
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/main.exe.
Traceback (most recent call last):
  File "testFeatures.py", line 9, in <module>
    from rdkit import Chem
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testPickers.py", line 3, in <module>
    from rdkit.SimDivFilters import rdSimDivPickers
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\SimDivFilters\__in
it__.py", line 5, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testMaxMin.py", line 1, in <module>
    from rdkit.SimDivFilters import rdSimDivPickers as rdsimdiv
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\SimDivFilters\__in
it__.py", line 5, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testRanker.py", line 3, in <module>
    from rdkit.ML.InfoTheory import rdInfoTheory as rdit
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\ML\InfoTheory\__in
it__.py", line 4, in <module>
    from rdInfoTheory import *
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testCMIM.py", line 1, in <module>
    from rdkit.ML import FeatureSelect as FS
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\ML\FeatureSelect\_
_init__.py", line 1, in <module>
    from rdkit import DataStructs
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DataStructs\__init
__.py", line 7, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/itertest.exe.
Could not find executable: testExecs/MolOpsTest.exe.
Could not find executable: testExecs/testCanon.exe.
Could not find executable: testExecs/testPickler.exe.
Could not find executable: testExecs/test1.exe.
Could not find executable: testExecs/testChirality.exe.
Could not find executable: testExecs/testDepictor.exe.
Could not find executable: testExecs/test1.exe.
Could not find executable: testExecs/testMolSupplier.exe.
Could not find executable: testExecs/testMolWriter.exe.
Could not find executable: testExecs/testTplParser.exe.
Could not find executable: testExecs/testMol2ToMol.exe.
Could not find executable: testExecs/test.exe.
Could not find executable: testExecs/smatest.exe.
Could not find executable: testExecs/test1.exe.
Could not find executable: testExecs/test1.exe.
Could not find executable: testExecs/test2.exe.
Could not find executable: testExecs/test1.exe.
Could not find executable: testExecs/test1.exe.
Could not find executable: testExecs/testMolTransform.exe.
Traceback (most recent call last):
  File "testMolTransforms.py", line 4, in <module>
    from rdkit import DataStructs
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DataStructs\__init
__.py", line 7, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "rough_test.py", line 14, in <module>
    from rdkit import DataStructs
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DataStructs\__init
__.py", line 7, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testConformer.py", line 9, in <module>
    from rdkit import Chem
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testDepictor.py", line 6, in <module>
    from rdkit import Chem
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "rough_test.py", line 13, in <module>
    from rdkit.RDLogger import logger
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\RDLogger.py", line
 8, in <module>
    from rdkit.rdBase import EnableLog,DisableLog,AttachFileToLog,LogMessage
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testPartialCharges.py", line 1, in <module>
    from rdkit import Chem
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/testHelpers.exe.
Could not find executable: testExecs/main.exe.
Traceback (most recent call last):
  File "testDistGeom.py", line 1, in <module>
    from rdkit import Chem
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/testDescriptors.exe.
Could not find executable: testExecs/testFeatures.exe.
Traceback (most recent call last):
  File "testChemicalFeatures.py", line 1, in <module>
    from rdkit import DataStructs
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DataStructs\__init
__.py", line 7, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/testMolAlign.exe.
Traceback (most recent call last):
  File "testMolAlign.py", line 10, in <module>
    from rdkit import Chem
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/main.exe.
Traceback (most recent call last):
  File "testShapeHelpers.py", line 4, in <module>
    from rdkit import DataStructs
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\DataStructs\__init
__.py", line 7, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/main.exe.
Could not find executable: testExecs/test1.exe.
Traceback (most recent call last):
  File "rough_test.py", line 7, in <module>
    from rdkit import Chem
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/testReaction.exe.
Traceback (most recent call last):
  File "testReactionWrapper.py", line 32, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Could not find executable: testExecs/test.exe.
Traceback (most recent call last):
  File "testSLN.py", line 35, in <module>
    from rdkit import Chem
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
Traceback (most recent call last):
  File "testSLN.py", line 35, in <module>
    from rdkit import Chem
  File "E:\Code library\chemoinformatics\RDKit_Q22009_1\rdkit\Chem\__init__.py",
 line 14, in <module>
    from rdkit import rdBase
ImportError: DLL load failed: The specified module could not be found.
!-!-!-!-!-!-!-!-!-!-!
        Script: test_list.py.  Failed 15 (of 15) tests in 11.67 seconds
                (RDGeneral): python test_list.py
                (DataStructs): python test_list.py
                (DataStructs/Wrap): python test_list.py
                (Query): python test_list.py
                (DataManip/MetricMatrixCalc): python test_list.py
                (DataManip/MetricMatrixCalc/Wrap): python test_list.py
                (ML/InfoTheory/Wrap): python test_list.py
                (Numerics): python test_list.py
                (ForceField): python test_list.py
                (DistGeom): python test_list.py
                (ChemicalFeatures): python test_list.py
                (ChemicalFeatures/Wrap): python test_list.py
                (SimDivPickers/Wrap): python test_list.py
                (ML): python test_list.py
                (GraphMol): python test_list.py

-----Original Message-----
From: Greg Landrum [mailto:gre...@gm...] 
Sent: 2009年8月27日 11:47
To: Li Bowen
Cc: rdk...@li...
Subject: Re: [Rdkit-discuss] installation problem

Dear Bowen,

On Wed, Aug 26, 2009 at 8:02 AM, Li Bowen<dc...@nu...> wrote:
>
> I am trying to install RDKit. When I test the build it gave the following
> error. I have c:\python26 in my path variable and all the environment
> variables have been set up. Don’t understand why it still looks into
> c:/python25 for python.exe.

At least part of the problem is on line 77 of $RDBASE/rdkit/RDConfig.py:
  pythonExe=os.path.join(os.environ.get('PYTHONHOME','c:/python25'),'python.exe')
You need to either set a PYTHONHOME environment variable or edit this
line to be:
  pythonExe=os.path.join(os.environ.get('PYTHONHOME','c:/python26'),'python.exe')

> By the way the installation is really difficult
> and must be very cautious.

Yes, the installation and configuration is not as straightforward as
it could be.

Best Regards,
-greg