Curated Organic Reaction Dataset for Machine Learning (478 Reactions)
收藏Figshare2026-03-27 更新2026-04-28 收录
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https://figshare.com/articles/dataset/Curated_Organic_Reaction_Dataset_for_Machine_Learning_478_Reactions_/31869019
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资源简介：
A curated dataset of 478 annotated organic reactions spanning 20 mechanism classes. Each entry includes substrate SMILES, reagent, solvent, temperature, major product SMILES, substrate class, nucleophile/base strength, leaving group, and source textbook. Compiled for training and evaluation of reaction prediction models.
创建时间：
2026-03-27
