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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Science Dash improvements #79

Closed mcwitt closed 3 years ago

mcwitt commented 3 years ago

From @jchodera:

I’d suggest breaking it into these sections: Summary statistics

  • Top compounds: Everything better than 0 kcal/mol
  • Compounds list: All compounds, from most favorable to least
  • Species list: All microscopic species, from most favorable to least
  • Transformations list: All transformations, listed in RUN order