3DReact data

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Data

Each dataset (gdb/ for GDB7-22-TS [1], cyclo/ for Cyclo-23-TS [2], proparg/ for Proparg-21-TS [3,4]) 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 [5]
    • 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,

  • proparg/proparg-weird-smiles.csv: "bad" SMILES for Proparg-21-TS automatically obtained from xyz taken from [6]. They are also mapped by RXNMapper but were not used to produce the results of the paper.

References