RGD1-CNHO Database

This reaction database is generated along with the manuscript "Comprehensive exploration of graphically defined reaction spaces". <br> 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. <br> 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.本反应数据库随研究论文《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（CSV）文件包含各反应的原子映射SMILES（atom-mapped SMILES）、活化能与生成焓。包含几何构型信息的HDF5格式文件，可通过GitHub平台提供的Python脚本（https://github.com/zhaoqy1996/RGD1/parse_data.py）进行迭代读取。额外提供的DFT_reaction_info.csv文件可用于复现该论文中的图表。 我们于2023年Ari月24日发布了RGD1数据集的更新版本。数据集初始发布版本中，约24%的正/逆反应的活化能被错误互换，本更新版本已修正全部此类问题。