and the Reaction Data and Molecular Conformer 34 (RDMC) software packages. We chose RMG as it has better aromaticity determination, an important factor given the prevalence of aromatic molecules in our dataset. While the generation of resonance molecules is generally accurate, we encountered issues when converting them into SMILES strings, particularly for heteroatomic aromatic radicals in the dataset. The algorithm implemented in RMG sometimes generated resonance SMILES that corresponded to multi-radical species. To resolve this, we leveraged the fact that the spin multiplicity is conserved across different resonance structures of the same molecule. We used the fix mol function from RDMC to fix the resonance forms by saturating bi-radicals and carbene systems to ensure that the spin multiplicity corresponding to all resonance SMILES is the same as the input molecule. Finally, all the SMILES strings are canonicalized to remove the redundant equivalent resonance forms.