RGD1-CNHO Database

This reaction database is generated along with the manuscript "Comprehensive exploration of graphically defined reaction spaces".<br>RGD1CHNO_AMsmiles.csv contains atom-mapped SMILES, activation energies, and enthalpies of formation for each reaction. <br>RGD!_CHNO.h5 contains the geometry information and can be iterated by a python script from Github (https://github.com/zhaoqy1996/RGD1/parse_data.py). <br>DFT_reaction_info.csv is supplied to reproduce figures in the article.<br>RandP_smiles.txt is a dictionary to map the reactant and product smiles appear in RGD!_CHNO.h5 to a molecule index (molX).<br>RGD1_RPs.h5 provides xtb and DFT optimized geometries of each individual reactant/product molecules. 3D ML models can be trained by combining RGD1_RPs.h5, RGD!_CHNO.h5, and RandP_smiles.txt (see https://github.com/zhaoqy1996/RGD1 for more details)IMPORTANT: 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.