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samplchallenges / SAMPL6

Challenge inputs, details, and results for the SAMPL6 series of challenges
https://samplchallenges.github.io
MIT License
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Update pKa type III analysis. #86

Closed MehtapIsik closed 5 years ago

MehtapIsik commented 5 years ago

New additions to type III pKa analysis:

  1. Additional reference calculations: Epik, Jaguar, Chemicalize, MoKa.
  2. Calculation of number of unmatched pKas
    • number of unmatched experimental pKas (experimental pKas missed by each submission)
    • number of unmatched predicted pKas (extra predicted pKas of each submission not matched to experimental pKas)
  3. Performance comparison plots (RMSE and MAE) colored by method category.