Supporting materials for: pKa Prediction in Non-Aqueous Solvents

<p>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.&nbsp;<strong>Citations should refer directly to the manuscript:</strong></p> <blockquote> <p>Zheng, J. W., Al Ibrahim, E., Kaljurand, I., Leito, I., &amp; Green, W. H. (2024). pKa Prediction in Non-Aqueous Solvents. <em>Journal of Computational Chemistry (2024), </em>doi:10.1002/jcc.27517</p> </blockquote> <p>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.&nbsp;</p> <p>For the <strong>.csv </strong>files, column <code>pKa_exp</code> corresponds to the originally-reported experimental value whereas&nbsp; <code>pKa_OK</code> corresponds to the corrected value.</p> <p>The data from&nbsp;<strong>low_error_solvent_preds.csv</strong> and <strong>high_error_solvent_preds.csv</strong> and <strong>unreliable_solvent_preds.csv</strong> are formatted in part based on their compilation in the source manuscript:&nbsp;<em>Busch, M., Ahlberg, E., Ahlberg, E., &amp; Laasonen, K. (2022). How to Predict the pKa of Any Compound in Any Solvent. ACS Omega, 7(20), 17369-17383.</em></p> <p>&nbsp;</p> <ul> <li>Note on version Aug. 28, 2024: fixed erroneous SMILES for several of the benzoic acids in the test set.</li> <li>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.&nbsp;</li> </ul>