Derify/ReactionSmiles
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.
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>productsFor example: CC(=O)O.CCO>[H+]>CC(=O)OCC.O represents the esterification of acetic acid with ethanol to form ethyl acetate.
Dataset Features
- smiles: The reaction SMILES string
- source_id: Original data source identifier
Data Sources
License
This dataset aggregates publicly available reaction data. Please refer to the individual source links for specific licensing terms.