Prediction of protonation states of ChEMBL33 compounds with MW <= 500

These are structures retrieved from ChEMBL33, which were filtered by MW <= 500, for each compounds the stable tautomer was generated by chemaxon and all stereoisomers were enumerated by RDKit. chembl_stereo.smi is a tab-separated file with SMILES for all enumerated stereoisomers, which can be used to predict protonation states by approaches using 3D representation for which stereoinformation should be important. chembl_nostereo.smi is a tab-separated file with unsteric SMILES for the same ChEMBL compounds as above and predicted protonation states at pH 7.4 by Chemaxon, MolGpKa, pkasolver, pka-predictor, Uni-pKa. MolGpKa and pkasolver were integrated in EasyDock with some fixes. chembl_nostereo_changed_only.smi is a subset of chembl_nostereo.smi with removed structures which were not changed in all programs. This may facilitate further tests and the analysis. All SMILES were generated using RDKit 2025.03.5.本数据集的分子结构均取自ChEMBL33数据库，经分子量≤500的条件筛选得到。针对每一种化合物，使用ChemAxon生成其稳定互变异构体，并通过RDKit枚举所有立体异构体。 chembl_stereo.smi为制表符分隔的文件，存储所有枚举得到的立体异构体的简化分子线性输入规范（SMILES），可用于基于三维表征的质子化状态预测——此类任务中立体化学信息至关重要。 chembl_nostereo.smi为制表符分隔的文件，包含与上述ChEMBL化合物对应的无立体化学信息的SMILES，并通过ChemAxon、MolGpKa、pkasolver、pka-predictor、Uni-pKa五种工具预测了pH 7.4条件下的质子化状态。其中MolGpKa与pkasolver已整合至EasyDock并完成部分修正。 chembl_nostereo_changed_only.smi为chembl_nostereo.smi的子集，剔除了所有程序均未发生修改的结构，可简化后续测试与分析工作。 所有SMILES均通过RDKit 2025.03.5生成。