Update benchmarks scripts to run entire protein-ligand benchmarks set

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

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Open jchodera opened 1 year ago

jchodera commented 1 year ago

The scripts in https://github.com/choderalab/perses/tree/main/benchmarks currently only run a single transformation; we should add automation to run the entire benchmark set and produce analyses.

jchodera commented 1 year ago

Tagging @yuanqing-wang @kntkb who need this.