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`asap-alchemy`: Transformation ligands in error output

Open ijpulidos opened this issue 1 year ago • 1 comments

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

ijpulidos avatar Sep 29 '23 20:09 ijpulidos