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openforcefield / protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations
MIT License
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Update (or remove?) `targets.yaml` data file #70

Open ijpulidos opened 2 years ago

ijpulidos commented 2 years ago

We currently have a targets.yaml file in the data base directory.

Do we still want to have this file?

My guess is that this was useful for the previous versions since the directories didn't match the name of the targets, and also users could programmatically pull the information stored in this file to know what targets are available in the data set. With the cost of us having to keep it synchronized every time we add/remove targets.

IAlibay commented 2 years ago

Doesn't seem very useful to me, although this might be a consideration for #67?

dotsdl commented 2 years ago

I would like to remove targets.yml; it is redundant relative to the directories themeselves, and can easily get out of sync.