Suitable DA reactions (xTB geometries, DeepReaction energies)

This directory contains the geometries of the monomers, reactant complexes, transition states and products of the DA reactions that were identified as reversible by the DeepReaction model. The reactions included are the one having an activation energy predicted to be lower than 30 kcal/mol and a reaction energy between -15 and -5 kcal/mol.

The geometries are the xTB geometries, and the activation and reaction energies correspond to the DeepReaction model predictions.

The SYN prefix enables to identitfy reactions that were extract from the synthetic dataset, while the ZINC prefix identifies reactions extracted from the ZINC NP collection of the Coconut database (https://coconut.naturalproducts.net/).

The suitable_reactions.csv contains a list of the reactions identified as suitable for the synthesis of self-healing polymers. Are listed: the directory containing the geometries of the reaction stationnary point (dir), the activation energy (G(TS)predicted), the reaction energy (DrG_predicted), a randomly associated ID to enable to see if two reactions have the same reactants or not.