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VlachosGroup / AIMSim

A Python toolbox to work with molecular similarity
https://vlachosgroup.github.io/AIMSim/README.html
MIT License
31 stars 4 forks source link

Many dependency conflicts make installation impossible #247

Closed wittregr closed 1 year ago

wittregr commented 1 year ago

The very restricted dependency version requirements are making installation more and more difficult. Consider using >= version# for dependencies vs == version# or, at the very least consider limited use of == only when no other option will work.

scipy==1.5.4 matplotlib==3.3.4 seaborn==0.11.1 tabulate==0.8.9 numpy==1.21.0 multiprocess==0.70.12.2 scikit_learn_extra==0.2.0 pandas==1.1.5 mordred==1.2.0 PyYAML==5.4.1 scikit_learn==0.24.2 networkx==2.5 rdkit psutil padelpy plotly customtkinter<5.0.0 tkinter-tooltip

JacksonBurns commented 1 year ago

Thanks for bringing this up! When we initially made the requirements file, we only thought of the use case of users in a bare virtual environment and not those with an existing workflow trying to implement AIMSim.

Pull Request #241 will deal with dependency resolving using the methods you have described.

JacksonBurns commented 1 year ago

@wittregr I have just pushed AIMSim v2 to PyPI -- we have significantly reduced the dependency stiffness and validated the install on all platforms and Python version 3.7 to 3.11. It should be far easier to install now!