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README.md

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+# COVID_moonshot_FECs_data
+
+Collection of free energy calculation data run on [FoldingAtHome](https://foldingathome.org/?lng=en) during the COVID Moonshot. 
+
+Contents:
+- `moonshot_pred_vs_measured_DG.ipynb` : notebook to generate all files in this repository. This involves downloading from a collection of AWS S3 URLs and plotting/statistics of predictions versus experimental measures.
+- `paths_to_fah_aws_landings.txt` : paths to retrieved F@H Moonshot sprint dashboards hosted on AWS.
+- `fecs_predictions_with_expt.csv` : Free energy predictions with experimental measures to compare against (n=1341).
+- `fecs_predictions_all.csv` : All retrieved free energy predictions done on F@H during Moonshot (n=22518).
+ - `./structures/` : tarballs of retrieved docked ligands and Mpro structures used for free energy simulations.

paths_to_fah_aws_landings.txt

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+Sprint 5: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-5/sprint-5-x12073-monomer-neutral/index.html
+Sprint 7: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-7/sprint-7-2021-[…]dimer-neutral-restrained/index.html
+Sprint 8 neutral restrained: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-8/sprint-8-2021-[…]dimer-neutral-restrained/index.html
+Sprint 10 restrained: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-10/sprint-10-202[…]dimer-neutral-restrained/index.html
+Sprint 10 unrestrained: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-10/sprint-10-202[…]mer-neutral-unrestrained/index.html
+Sprint 11 neutral unrestrained: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-11/sprint-11-202[…]mer-neutral-unrestrained/index.html
+Sprint 11 neutral restrained: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-11/sprint-11-202[…]dimer-neutral-restrained/index.html
+Sprint 11 charged unrestrained: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-11/sprint-11-202[…]mer-charged-unrestrained/index.html
+Sprint 11 charged restrained: https://fah-public-data-covid19-moonshot-sprints.s3.us-east-2.amazonaws.com/dashboards/sprint-11/sprint-11-202[…]dimer-charged-restrained/index.html