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)<i>predicted), the reaction energy (</i>DrG<i>_</i>predicted), a randomly associated ID to enable to see if two reactions have the same reactants or not.本目录收录了经DeepReaction模型鉴定为可逆的狄尔斯-阿尔德（Diels-Alder，DA）反应的单体、反应物复合物、过渡态与产物的几何构型。所纳入的反应需满足两项条件：预测活化能低于30 kcal/mol，且反应能介于-15至-5 kcal/mol之间。本数据集所用几何构型均为xTB优化得到的结果，活化能与反应能均来自DeepReaction模型的预测输出。名称以SYN为前缀的反应，对应提取自合成数据集的条目；以ZINC为前缀的反应，则对应从Coconut数据库的ZINC天然产物（ZINC NP）集合中提取的反应，其访问地址为https://coconut.naturalproducts.net/。suitable_reactions.csv文件收录了经鉴定可用于合成自修复聚合物的反应列表，其中包含的信息依次为：存储反应驻点几何结构的目录路径、预测的过渡态吉布斯自由能（G(TS)）、预测的反应吉布斯自由能变化（ΔᵣG），以及用于判别两个反应是否具有相同反应物的随机关联ID。