Update logP analysis with corrected physical reference calculations

samplchallenges / SAMPL6

Challenge inputs, details, and results for the SAMPL6 series of challenges

https://samplchallenges.github.io

MIT License

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Update logP analysis with corrected physical reference calculations #97

Closed MehtapIsik closed 4 years ago

MehtapIsik commented 4 years ago

This PR updates the logP challenge analysis with new physical reference calculation submission files. Correction was due to incorrect alchemical path chosen for the water phase of YANK calculations.

The analysis in the following directories are updated:

analysis_with_reassigned_categories/
analysis_of_extra_molecules/

Submission files in the predictions/ directory reflects the latest condition of submission files.