Dataset · Hugging Face

Derify/ReactionSmiles

Name: ReactionSmiles
Creator: Derify
License: cc-by-4.0
Keywords: task_categories:text-generation, task_categories:fill-mask, license:cc-by-4.0, size_categories:1M<n<10M, format:parquet, format:optimized-parquet, modality:text, library:datasets, library:pandas, library:polars, library:mlcroissant, region:us, chemistry, molecules, reactions

Reaction SMILES Dataset A collated dataset of 3.4M unique chemical reaction SMILES strings compiled from multiple public sources for use in pre-training and fine-tuning chemical language models. Reaction SMILES (Simplified Molecular Input Line Entry System) extend the standard SMILES notation to represent complete chemical reactions. They encode reactants, reagents/catalysts, and products in a single text string using the > delimiter: reactants>reagents>products For example:… See the full description on the dataset page: https://huggingface.co/datasets/Derify/ReactionSmiles.

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Author / organization	Derify
License (as declared)	cc-by-4.0
Downloads	200 (as reported by Hugging Face)
Likes	1
Created	4 January 2026
Last updated at source	22 January 2026

chemistrymoleculesreactionssmilescheminformatics

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