Benchmark DeltaG plots now shift data to experimental DeltaG mean. #981
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jchodera
added this to the 0.10.0 Enhanced CLI with more stable input/output formats milestone
ijpulidos
approved these changes
Apr 11, 2022
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Description
Currently, the DeltaG calculated vs experiment comparison plots subtract the mean from both axes, leading to nonsensical experimental axes:
This PR adds back the experimental mean free energy to both axes so that the experimental range is correct:
cc: OpenFreeEnergy/cinnabar#42
Motivation and context
Resolves what was originally suspected to be an issue with
openff-arsenicbut was just an incorrect usage:OpenFreeEnergy/cinnabar#42
How has this been tested?
The attached plot has been generated.
Change log