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doyle-lab-ucla / auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
https://doyle-lab-ucla.github.io/auto-qchem/
GNU General Public License v3.0
88 stars 18 forks source link

Consider adding a description to the repo and some tags #9

Closed sgbaird closed 2 years ago

sgbaird commented 2 years ago

image

Not something I can add as a PR, but e.g. "Machine learning tools for the automated computation of chemical, thermochemical, and steric features of molecules" (adapted the snippet from https://github.com/b-shields/auto-QChem)

For tags, maybe add:

Random, for extra visibility you could also submit a PR to https://github.com/hsiaoyi0504/awesome-cheminformatics

zuranski commented 2 years ago

Thanks for the suggestions, I updated the metadata!