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`asap-alchemy`: Transformation ligands in error output
We should think about getting the ligand names for the transformation when collecting failed tasks form a network.
From @dotsdl :
I don't think it's as intricate as you're making it in this case. Because we build up the Transformation
names in a particular way, they already include information on the ligands involved in the failed transformation. There is no need to introspect further down into the ChemicalSystems
, though you could choose to if you prefer since you would have those already.
Something I'd like to do to make this way more performant is to add methods like get_transformation_name
, get_chemicalsystem_name
, etc. for getting back the names of these objects without having to pull down a whole chain of gufe
objects and put them back together.
Also, perhaps methods get_chemicalsystem_components
and get_component_name
would make it quick to get more granular information without full gufe
objects as well.
Originally posted by @dotsdl in https://github.com/choderalab/asapdiscovery/pull/477#discussion_r1340775201