Mechanistic dataset
收藏DataCite Commons2025-06-01 更新2024-08-19 收录
下载链接：
https://figshare.com/articles/dataset/Mechanistic_dataset/26046106/1
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资源简介：
This dataset comprises mechanistic information generated from the USPTO-Full dataset. It includes 154,527 training, 19,234 validation, and 19,249 test reactions, with a total of 719,050, 89,081, and 90,024 elementary steps, respectively. The dataset was created using 86 widely-accepted reaction templates and 175 reaction conditions. It aims to facilitate research in reaction prediction and mechanistic studies by providing detailed reaction pathways and transformations for a wide range of chemical reactions.<br><br>
提供机构：
figshare
创建时间：
2024-07-01
