https://github.com/proprietary/chemistry

open source advanced chemistry tools
https://github.com/proprietary/chemistry

Last synced: 9 months ago
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open source advanced chemistry tools

• Host: GitHub
• URL: https://github.com/proprietary/chemistry
• Owner: proprietary
• License: epl-1.0
• Created: 2016-07-16T04:48:29.000Z (almost 10 years ago)
• Default Branch: master
• Last Pushed: 2016-07-18T07:04:50.000Z (almost 10 years ago)
• Last Synced: 2025-04-04T22:45:48.316Z (about 1 year ago)
• Language: Clojure
• Size: 7.81 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE

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README

          
# Chemistry Tools

Work In Progress

Ideally this will be a complete chemistry toolkit

## Roadmap

Ultimate goal is to be for physical/synthetic chemists what MATLAB is for engineers or MS Word is to journalists: an exceptional tool for everyday work.

+ quantum computations

+ electronic structure calcs: ab initio, Hartree-Fock/Schrodinger

+ basic ChemDraw abilities

  + GUI drawing

  + IUPAC naming

  + MO visualizations

  + reaction mechanisms as a video

+ solvent effects predictor

+ machine learning, big data parsing on journal articles

+ organic synthesis planner (!!)

## License

GNU GPL version 2