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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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Correct pred:exp pKa pairining error in type III pKa analysis. #46

Closed MehtapIsik closed 6 years ago

MehtapIsik commented 6 years ago

There was an error in analysis script that caused mispairing of some experimental and predicted pKas, which caused higher than expected RMSE values. Analysis script is now fixed and figures updated.

@bannanc @davidlmobley @jchodera Could you please review?

MehtapIsik commented 6 years ago

Link to README for this analysis: https://github.com/MobleyLab/SAMPL6/blob/pKa_typeIII_analysis/physical_properties/pKa/analysis/analysis_of_typeIII_predictions/README.md

davidlmobley commented 6 years ago

@bannanc - take a look? I'm about to go offline for the next few hours ~so I'll mark as "approved" in case~ (update: go ahead if you) you guys decide it is good to merge; I certainly won't have time to look today.

(update: Looks like I don't have it set so review is required, so you should be OK).

bannanc commented 6 years ago

@MehtapIsik and @davidlmobley I suggested removing lines in the code that are commented out print statements, but otherwise this is fine to go. I don't have authorization to actually merge it.

MehtapIsik commented 6 years ago

No problem. It seems like I can merge it. But I will clean up those print statements from the code first.

bannanc commented 6 years ago

I think its fine to merge it. It must be set so only admins can approve it. I think you should go ahead and merge whenever you're ready and send an e-mail out to the list so people know the statistics are improved. It might make people more likely to submit an abstract.