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.