Add reproducible version of COVID Moonshot example anyone can run as an example

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

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Closed jchodera closed 1 year ago

jchodera commented 1 year ago

This PR adds examples from the COVID Moonshot that anyone should be able to run.

This is currently a work in progress, but includes:

moonshot-mainseries/ - relative binding free energy calculations primary synthetic series milestones COVID Moonshot
moonshot-sulfonamides/ - relative binding free energy calculations of a congeneric sulfonamide series from the COVID Moonshot from a single structure

jchodera commented 1 year ago

Merging this example because it's needed for the manuscript.