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pythonpycharmanacondardkit

Run rdkit in Conda

I'm having a problem to run rdkit in Conda.

I have installed Conda on Windows 10, then installed rdkit following here: http://www.rdkit.org/docs/Install.html.

When I run conda list at the conda command prompt, I have rdkit in the list:

rdkit                     2018.03.1.1      py35he980bc4_1    rdkit

Now when I activate the rdkit environment (activate my-rdkit-env), then launch python (python) and try to import rdkit, I run into the following error:

>>> import rdkit
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "C:\Users\Bakary\AppData\Local\conda\conda\envs\my-rdkit-env\lib\site-packages\rdkit\__init__.py", line 2, in <module>
from .rdBase import rdkitVersion as __version__
ImportError: DLL load failed: The specified module could not be found.

I'm actually trying to run Rdkit in Pycharm, but seems like I have to fix the error above.

Solution

  • I have been able to resolve the problem following this post here by reinstalling conda. But I still changed the version 2018 of rdkit when installing.

    conda create -n my-rdkit-env -c rdkit rdkit=2018.*

    Everything seems to be working now.