Reaction Data Curation I: Chemical Structures and Transformations Standardization

作者：Timur Gimadiev, Arkadii Lin, Valentina A. Afonina, Dinar Batyrshin, Ramil Nugmanov, Tagir Akhmetshin, Pavel Sidorov, Natalia Duybankova, Jonas Verhoeven, Jörg K. Wegner, Hugo Ceulemans, Andrey Gedich, Timur Madzhidov, Alexandre Varnek · 发表于：Molecular Informatics · 年份：2021 · DOI：10.1002/minf.202100119 · 被引用次数：44 · 研究领域：Machine Learning in Materials Science、Computational Drug Discovery Methods、Innovative Microfluidic and Catalytic Techniques Innovation

The quality of experimental data for chemical reactions is a critical consideration for any reaction-driven study. However, the curation of reaction data has not been extensively discussed in the literature so far. Here, we suggest a 4 steps protocol that includes the curation of individual structures (reactants and products), chemical transformations, reaction conditions and endpoints. Its implementation in Python3 using CGRTools toolkit has been used to clean three popular reaction databases Reaxys, USPTO and Pistachio. The curated USPTO database is available in the GitHub repository (Laboratoire-de-Chemoinformatique/Reaction_Data_Cleaning).