not catching node name mismatch

[JenkeScheen]

It seems that in the current version of cinnabar when calling plot_(D)DGs with a mismatch between ligand names (in my case, experimental data had an appended '_1' to the names in the input), there is no error/warning that the data arrays can't be matched based on the names.

Instead, plot_(D)DGs plots the input array on both axes, resulting in an x=y plot.

[mikemhenry]

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.

[richardjgowers]

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

[JenkeScheen]

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.