RGD1-CNHO Database

This reaction database is generated along with the manuscript "Comprehensive exploration of graphically defined reaction spaces". The csv file named as RGD1CHNO_smiles.csv contains atom-mapped SMILES, activation energies, and enthalpies of formation for each reaction. The HDF5 file contains the geometry information and can be iterated by a python script from Github (https://github.com/zhaoqy1996/RGD1/parse_data.py). An additional csv file (DFT_reaction_info.csv) is supplied to reproduce figures in the article. We provided an UPDATED VERSION of RGD1 dataset in Ari 24, 2023. The initially posted version of the dataset reported swapped activation energies for ~24% of the forward/reverse reactions which were all corrected in this updated version.本反应数据集随论文《图形化定义反应空间的全面探索》（Comprehensive exploration of graphically defined reaction spaces）一同发布。名为RGD1CHNO_smiles.csv的逗号分隔值（Comma-Separated Values, CSV）文件包含各反应的原子映射SMILES（atom-mapped SMILES）、活化能与生成焓。存储几何结构信息的分层数据格式5（Hierarchical Data Format 5, HDF5）文件，可通过GitHub平台的Python脚本（https://github.com/zhaoqy1996/RGD1/parse_data.py）进行迭代读取。另有配套CSV文件DFT_reaction_info.csv，用于复现论文中的图表。本数据集的更新版本于2023年4月24日发布，数据集初始发布版本中约24%的正/逆反应存在活化能量数值交换错误，本次更新已修正全部此类问题。