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., & Green, W. H. (2024). pKa Prediction in Non-Aqueous Solvents. Submitted. 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. The data from low_error_solvent_preds.csv and high_error_solvent_preds.csv are formatted 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.本仓库收录了论文《非水溶剂中的酸解离常数（pKa）预测》（作者为Jonathan W. Zheng、Emad Al Ibrahim与William H. Green）的配套数据集与补充材料。引用时请直接参照下述格式： Zheng, J. W., Al Ibrahim, E., 及 Green, W. H. (2024). 《非水溶剂中的酸解离常数（pKa）预测》. 已投稿. 本合集包含本研究涉及的全部受试化合物的预测酸解离常数与实验测得值，以及COSMO-RS计算所用全部构象对应的.xyz格式文件。 low_error_solvent_preds.csv与high_error_solvent_preds.csv中的数据格式，参照了源论文中的数据整理规范：Busch, M., Ahlberg, E., Ahlberg, E., 及 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.