Supporting materials for: pKa Prediction in Non-Aqueous Solvents

This repository includes datasets and supplementary materials for the manuscript: "pKa Prediction in Non-Aqueous Solvents" by Jonathan W. Zheng, Emad Al Ibrahim, and William H. Green. Citations should refer directly to the manuscript:

Zheng, J. W., Al Ibrahim, E., Kaljurand, I., Leito, I., & Green, W. H. (2024). pKa Prediction in Non-Aqueous Solvents. Journal of Computational Chemistry (2024), doi:10.1002/jcc.27517

This compilation includes the predicted and experimental pKa values for all compounds studied in the corresponding work, as well as .xyz files corresponding to all conformers used in the COSMO-RS calculations. 

For the .csv files, column pKa_exp corresponds to the originally-reported experimental value whereas  pKa_OK corresponds to the corrected value.

The data from low_error_solvent_preds.csv and high_error_solvent_preds.csv and unreliable_solvent_preds.csv are formatted in part based on their compilation in the source manuscript: Busch, M., Ahlberg, E., Ahlberg, E., & Laasonen, K. (2022). How to Predict the pKa of Any Compound in Any Solvent. ACS Omega, 7(20), 17369-17383.

Note on version Aug. 28, 2024: fixed erroneous SMILES for several of the benzoic acids in the test set.

Note on version Nov. 18, 2024: updated many of the values in the training and test sets, excluding some values and correcting others. SMILES (and corresponding .xyz files) for two values in the test set were updated.