Table 1 A description of the columns in the csv file.
From: Comprehensive exploration of graphically defined reaction spaces
Column | Description |
|---|---|
Rind | Reaction index |
Rsmiles | Atom-mapped smiles of reactant(s) |
Psmiles | Atom-mapped smiles of product(s) |
DE_F | Activation energy of the forward reaction |
DE_B | Activation energy of the backward reaction |
DG_F | Free energy of activation of the forward reaction |
DG_B | Free energy of activation of the backward reaction |
DH | Enthalpy of reaction (forward reaction) |
