This repository includes the data and code to repdoduce the figures in the main text of the manuscript 'Teaching free energy calculations to 2 learn from experimental data'.
The original data used for this study was taken from https://github.com/WahlOya/Tautobase.
The experimental data is included in data/ani_tautobase_subset.txt, which includes the name of the tautomer pair, the SMILES strings defining the two molecules and the experimental free energy difference in kcal/mol.
Results are given in the calculated directory.
The results for the RAFE calculations using ANI-1ccx are deposited in the file AlchemicalANI1ccx_kT.csv, including the name of the tautomer pair, the free energy estimate and the free energy estimate uncertainty [all in kT].
Results for the RAFE calculations using ANI-2x are given in AlchemicalANI2x_kT.csv.
The best parameter files for ANI-2x is located in optimization/with_regularization/CompartimentedAlchemicalANI2x_best_parameter_set.pt.