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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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First version of the main host-guest challenge analysis #44

Closed andrrizzi closed 6 years ago

andrrizzi commented 6 years ago

I still have include uncertainties to the bootstrap analysis and correct few details for the plots, but most of the work should already be here.