Comments (3)
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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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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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)
- Update readme and examples
- Add plot_bar to plotly example notebook
- Seaborn calls in WhyNotToUseR2ForDDG notebook fail
- Versioneer causing failures on conda-forge builds HOT 1
- add controllable guidelines on plots
- make FEMap a gufe tokenizable HOT 4
- base class for MLE estimation-like methods
- FEMap add to/from networkx method
- add option for get_absolute_dataframe to shift values HOT 1
- Update API docs
- Add userguide docs
- Update changelog docs
- MLE ddG errors != calculated ddG errors for open cycle
- wrong estimates with FEMap with single experimental value HOT 2
- Refactor stats into base and derived class so we can drop in different MLE solvers? HOT 1
- the value of the x/y axis from plot_DGs function does not reflect the true DGs HOT 6
- readthedocs is deeply unhappy
- Error of exactly zero will trigger SVD failure when generating absolute values
- refactoring bootstrap stats HOT 2
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