[WIP] Doing some plotting of free energy results. #51
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Looks like our affinity predictions are in line with previous data! The csv files added here to represent 'literature data', are from this screen from IUPHAR: http://www.guidetopharmacology.org/GRAC/LigandScreenDisplayForward?ligandId=5710&screenId=2 |
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First of DMSO-backfill commits. Then will move onto spectra.
Hopefully the beginning of establishing a better analysis pipeline, where we store results so we can compare them without recalculating them.