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Add R2max calculation #14

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hannahbrucemacdonald opened this issue Sep 1, 2020 · 1 comment

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hannahbrucemacdonald commented Sep 1, 2020

Use the equation
R2_max = 1 - (std(exp err) / std(affinity))^2

To define a maximum possible R2 based on the experimental distribution and errors

https://doi.org/10.1021/acs.jcim.9b01067

hannahbrucemacdonald added a commit that referenced this issue


          Adding r2max function

76aa854

Issue #14

hannahbrucemacdonald mentioned this issue

Adding r2max function #19

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hannahbrucemacdonald commented Oct 4, 2020

Superseeded by #23

hannahbrucemacdonald closed this as completed

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