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hille721 / solvatum

Solv@TUM - The Solvation Free Energy Database
http://doi.org/10.14459/2018mp1452571.001
Creative Commons Attribution Share Alike 4.0 International
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Some change to make it work with python 3 #1

Closed wwang2 closed 3 months ago

wwang2 commented 3 years ago

Thanks for making this nice database.

I noticed the code might not be easily usable to the community, so I made some changes and updated some instructions so that people can use it with python3 and conda. Let me know if it looks good.

P.S. we plan to use this database as an in-class ML competition for students and we will for sure mention the data source.

Thanks

hille721 commented 2 years ago

Hi @wwang2,

sorry I complety overseen your PR :( Will look into it as far as possible.

If you using this DB please cite this project by using the information on this website: http://doi.org/10.14459/2018mp1452571.001 There you will also find a BibTex Key for citation.

And great would it be also if you would mention following paper, which is the base of this work: https://aip.scitation.org/doi/10.1063/1.5050938

Thanks!

hille721 commented 2 years ago

@wwang2 : I just checked the PR, thanks for it! I just changed some things, thus that this additional installation of the wrong Pybel package is not neccessary.

Feel free to check if this will also work for you.