RGD1-CNHO Database

This reaction database is generated along with the manuscript "Comprehensive exploration of graphically defined reaction spaces". <br> Additional data files are provided here. 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). <br> An additional csv file (DFT_reaction_info.csv) is supplied to reproduce figures in the article.

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"）同步构建完成。
本次随数据集附带了额外的数据文件：名为RGD1CHNO_smiles.csv的CSV文件收录了各反应的原子映射SMILES（atom-mapped SMILES）、活化能与生成焓；存储几何构型信息的HDF5文件可通过GitHub平台上的Python脚本（https://github.com/zhaoqy1996/RGD1/parse_data.py）进行迭代读取。
另有一个名为DFT_reaction_info.csv的CSV文件，可用于复现该论文中的相关图表。