data

Data

Each dataset (gdb for GDB7-22-TS, cyclo for Cyclo-23-TS, proparg for Proparg-21-TS) directory contains:

• xyz/ — the original (DFT) geometries.
• xyz-xtb/ — GFN2-xTB geometries.
• {dataset}.csv — the CSV file that contains:
  • idx / rxn_id / (mol,enan): reaction indices used to find the corresponding xyz files.
  • dE0 / G_act / Eafw: target property.
  • rxn_smiles: unmapped reaction SMILES
  • rxn_smiles_mapped: the original ("true") atom-mapped SMILES
  • rxn_smiles_rxnmapper: SMILES mapped by RXNMapper
  • rxn_smiles_rxnmapper_full: SMILES mapped by RXNMapper including hydrogens
  • bad_xtb: is the reaction is excluded from the geometry quality tests (xTB optimization failed)

Additionally,

• cyclo/matches: xyz atom-maps (see ../data-curation/cyclo-atom-mapping/).
• proparg/proparg-weird-smiles.csv: "bad" SMILES for Proparg-21-TS automatically obtained from xyz taken from doi:10.1039/d3dd00175j (repo). They are also mapped by RXNMapper but were not used to produce the results of the paper.