/YSIs_for_prediction

Updated csv of experimentally-determined YSIs at Yale University by the Pfefferle group

Primary LanguagePython

YSIs_for_prediction

Updated csv of experimentally-determined YSIs at Yale University by the Pfefferle group.

This csv may contain unpublished results, and data may be changed without notice at any time.

Adding new YSI measurements

To add new measurements, fork this repository and edit the ysi.csv with the new compounds, using rdkit to canonicalize the SMILES strings. Then use a pull request and I'll merge the changes.