NiBoyang / AutoDock-SS

Use AutoDock for Ligand-based Virtual Screening
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pip failed error #1

Closed Evert-Homan closed 3 months ago

Evert-Homan commented 3 months ago
conda env create -f env.yaml
Retrieving notices: ...working... done
Channels:
 - conda-forge
 - defaults
Platform: linux-64
Collecting package metadata (repodata.json): done
Solving environment: done

Downloading and Extracting Packages:

Preparing transaction: done
Verifying transaction: done
Executing transaction: \

    Installed package of scikit-learn can be accelerated using scikit-learn-intelex.
    More details are available here: https://intel.github.io/scikit-learn-intelex

    For example:

        $ conda install scikit-learn-intelex
        $ python -m sklearnex my_application.py

done
Installing pip dependencies: / Ran pip subprocess with arguments:
['/home/evehom/miniconda3/envs/adss/bin/python', '-m', 'pip', 'install', '-U', '-r', '/home/evehom/AutoDock-SS/condaenv.y_yxsgzx.requirements.txt', '--exists-action=b']
Pip subprocess output:

Pip subprocess error:
ERROR: Could not detect requirement name for 'git://github.com/Valdes-Tresanco-MS/AutoDockTools_py3', please specify one with #egg=your_package_name

failed

CondaEnvException: Pip failed

Please advise. Thank you,

Evert

NiBoyang commented 3 months ago

@Evert-Homan Hi Evert. Many thanks for trying AutoDock-SS.

For this issue, I would suggest deleting the line 143 in the yaml file - -e git://github.com/Valdes-Tresanco-MS/AutoDockTools_py3 #autodocktools-py3==1.5.7.post1+1.g047b306.

And using the following command to install the AutoDockTool_py3: pip install git+https://github.com/Valdes-Tresanco-MS/AutoDockTools_py3.

Let me know if it works.

Best regards, Boyang

Evert-Homan commented 3 months ago

Installation was successful to the extent that there were no error messages. I still need to test the code though.

Thanks for your quick reply/Evert

NiBoyang commented 3 months ago

No problem Evert! I'll close this issue. If you have any issue with the code, please open another issue.

Many thanks, B.N.