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openforcefield / protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations
MIT License
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YAML Schema #86

Open mikemhenry opened 1 year ago

mikemhenry commented 1 year ago

CC @ijpulidos

We need to define in some documentation what the schema for the yaml files are for example:

https://github.com/openforcefield/protein-ligand-benchmark/blob/main/data/tyk2/00_data/ligands.yml#L1-L10

What is allowed for type keys?

ijpulidos commented 1 year ago

From current set we have the following types in the corresponding ligands.yml data files 

❯ grep " type:" **/*.yml | awk '{print $NF}' | sort -u
dg
dh
ic50
ki
pic50
tds