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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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Unable to run the colab cases #81

Closed wangdu817 closed 5 months ago

wangdu817 commented 6 months ago

Conda environment cannot be set up properly image

xiaoruiDong commented 6 months ago

@wangdu817 Hi Du, thank you for reporting this issue!

It looks like a problem due to the condacolab package that is used to enable conda/mamba in the Colab notebook (see https://github.com/conda-incubator/condacolab/issues/60). I just updated all the notebooks with the temporary workarounds suggested in the same issue page by adding !rm -rf /usr/local/conda-meta/pinned. I tested the newer version on my end, they seem to work fine. Let me know if you still have trouble running them.

Let me know if your issue gets resolved.

Besides, you are welcome to install RDMC locally and try these notebooks locally. From my experience, local Jupyter notebooks have better compatibility, and you don't have to reinstall the environment every time running a notebook.