isayevlab / Auto3D_pkg

Auto3D generates low-energy conformers from SMILES/SDF

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Add pyyaml to installation instructions

PatWalters opened this issue · comments

It doesn't look like the installation instructions include pyyaml

pip install pyyaml

Hey, thanks for the feedback :)

Auto3D doesn't use or import pyyaml in its modules. We tried to keep the dependencies as few as possible. Could you let me know why you think pyyaml should be installed?

Hi, I think it's because the auto3D.py program imports yaml and it would not run without pyyaml. I ran into the same issue when trying to run auto3D

I see, I will include pyyaml as an installation dependency in the future update.

pyyaml is part of my Python environment since I used Anaconda to manage Python packages. I believe it automatically installs dependencies like pyyaml. Out of curiosity, could you let me know how you set up the Python environment?

Got it, thanks!

Hey, this issue is solved. I'm closing it for now. Feel free to open new issues if you have any questions.
Thanks for supporting Auto3D!