samplchallenges / SAMPL6

Challenge inputs, details, and results for the SAMPL6 series of challenges
https://samplchallenges.github.io
MIT License
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Include SEMs in bootstrap confidence intervals #57

Closed andrrizzi closed 6 years ago

andrrizzi commented 6 years ago

This extends the number of bootstrap cycles from 10000 to 100000, and I have included the submitted SEMs in the bootstrap resampling. This slightly changes the bootstrap confidence interval bounds. I'll send out an email with a heads up as soon as this is merged.

I've also included statistics for CB8 submissions that exclude the bonus challenge molecules and improved the bootstrap distribution figures.