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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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Method comparison plots #90

Closed bergazin closed 5 years ago

bergazin commented 5 years ago

Added a method correlation plotting section to logP_analysis.py and generated plots. Output is in the logPCorrelationPlotsWithSEMMethodComparison directory and is sectioned off by method category (Empirical, Physical, Mixed, Other). Each category has separate folders for participant-participant, reference-participant, and reference-reference method comparison plots.

bergazin commented 5 years ago

Besides the GAFF-TIP3P ones we've looked at recently, there are people that submitted several submissions varying methods, the octanol phase, FF's, water models, etc. which I'm starting to comb through. I don't yet know all of the plots that will end up being used. I put everything here cause it makes it easier for me to look through, but it's a lot to add to the main branch.

I can add a separate script and a few of the plots we plan to use (and add to it once I find things) in a separate PR.

davidlmobley commented 5 years ago

I'd add the script, the plots we know we'll use, then just keep the rest of the plots locally in your copy of the branch and add any others we end up using as you use them.

bergazin commented 5 years ago

Ok, sounds good. Thank you!