Repository for historical data from SAMPL1
SAMPL1 was organized by OpenEye and continued to focus on predicting solvation free energies of drug-like small molecules.
Challenge overview paper: DOI
Input files in this repo is copied from the support information of the overview paper. The name of the structures corresponds to the order it appears in the support information.
This material here is made available under CC-BY and MIT licenses, as appropriate:
- MIT for all software/code
- CC-BY 4.0 for all other materials