Comments (3)
mikemhenry
commented on July 30, 2024
Good question, I will defer to @richardjgowers for how to best handle matching the name. With some of the new changes, this will be less confusing but I think will still be a foot gun due to how we want to support the legacy csv format.
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richardjgowers
commented on July 30, 2024
Yeah this looks like an issue.
The plotting functions make an assumption that all graphs are perfectly matched between experimental and calculated points, see: https://github.com/OpenFreeEnergy/cinnabar/blob/main/cinnabar/plotting.py#L418
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JenkeScheen
commented on July 30, 2024
A decent solution to this is to allow unmatched ligand names (but not plot them), instead only plot what's matched, while also setting off some logging alarms to inform the user that they need to sort their stuff out.
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Related Issues (20)
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