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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Convergence plot is broken #49

Closed mcwitt closed 4 years ago

mcwitt commented 4 years ago

34 introduced several issues with the convergence plots, making the current output likely incorrect.

  1. Use of set doesn't preserve order of x values: https://github.com/choderalab/covid-moonshot-infra/blob/e31d84646671bbfc146f25196c9a71d5558ece21/covid_moonshot/analysis/plots.py#L404-L405
  2. We don't filter y values corresponding to GENs that are not in the overlap: https://github.com/choderalab/covid-moonshot-infra/blob/e31d84646671bbfc146f25196c9a71d5558ece21/covid_moonshot/analysis/plots.py#L410
  3. We should still plot GENs that are not in the overlap for complex and solvent (just not binding)