0.3.0 - Docked all moonshot submissions as of 2020-05-03 for uploading to fragalysis

This release contains all submissions as of 2020-05-03 docked to the CYS145(-) HIS41(+) monomer by the ensemble docking scripts in scripts/, with docking results in moonshot-compounds/.

0.2.0 - First set of docked compounds for triaging 03_26_2020 moonshot compounds

This release contains the scripts to produce the first set of docked compounds for triaging the 03_26_2020 covid moonshot compounds.

0.1.0 - First COVID Moonshot absolute alchemical calculations on Folding@home

These scripts were used to generate the first set of alchemical free energy calculations for COVID Moonshot compounds on Folding@home.

Known issues

• MPro structures containing altLoc were accidentally capped with NME/ACE