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.本仓库收录了论文《非水溶剂中的pKa预测》（作者：Jonathan W. Zheng、Emad Al Ibrahim与William H. Green）的配套数据集与补充材料。引用时请直接参考如下论文： Zheng, J. W., Al Ibrahim, E., Kaljurand, I., Leito, I., & Green, W. H. (2024). 非水溶剂中的pKa预测. 《计算化学期刊》(Journal of Computational Chemistry), 2024, doi:10.1002/jcc.27517 本合集收录了该研究中所有受试化合物的预测pKa值与实验pKa值，以及COSMO-RS计算所用全部构象对应的.xyz格式文件。 对于.csv格式文件，列名pKa_exp对应原始报告的实验pKa数值，pKa_OK则代表校正后的数值。 low_error_solvent_preds.csv、high_error_solvent_preds.csv与unreliable_solvent_preds.csv中的数据，其格式部分参考了原始文献Busch等人的整理方式： Busch, M., Ahlberg, E., Ahlberg, E., & Laasonen, K. (2022). 任意溶剂中任意化合物的pKa预测方法. ACS Omega, 7(20), 17369-17383. 2024年8月28日版本更新说明：修复了测试集中数种苯甲酸的错误SMILES字符串。 2024年11月18日版本更新说明：更新了训练集与测试集中的多数数值，移除部分数值并校正其余数值；更新了测试集中两个条目的SMILES字符串及其对应的.xyz格式文件。