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README.md
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# Reaction SMILES Dataset
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A
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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:
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reactants>reagents>products
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For example: `CC(=O)O.CCO>[H+]>CC(=O)OCC.O` represents the esterification of acetic acid with ethanol to form ethyl acetate.
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- **smiles**: The reaction SMILES string
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- **source_id**:
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## Data Sources
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| 2 | [US Patents 2001-Sep2016 Applications](https://figshare.com/articles/dataset/Chemical_reactions_from_US_patents_1976-Sep2016_/5104873) |
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| 3 | [CRD 1.37M Dataset (2024)](https://figshare.com/articles/dataset/Reaction_SMILES_b_CRD_b_1_37M_dataset/28230053/1) |
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| 4 | [USPTO Year 2023](https://figshare.com/articles/dataset/Reaction_SMILES_USPTO_year_2023/24921555) |
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| 5 | [Reaction SMILES Dataset (2023)](https://figshare.com/articles/dataset/Reaction_SMILES_dataset/22491730) |
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## Usage
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```python
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from datasets import load_dataset
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dataset = load_dataset("Derify/ReactionSmiles")
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```
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## License
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# Reaction SMILES Dataset
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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.
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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:
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```text
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reactants>reagents>products
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```
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For example: `CC(=O)O.CCO>[H+]>CC(=O)OCC.O` represents the esterification of acetic acid with ethanol to form ethyl acetate.
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## Dataset Features
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- **smiles**: The reaction SMILES string
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- **source_id**: Original data source identifier
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## Data Sources
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| 2 | [US Patents 2001-Sep2016 Applications](https://figshare.com/articles/dataset/Chemical_reactions_from_US_patents_1976-Sep2016_/5104873) |
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| 3 | [CRD 1.37M Dataset (2024)](https://figshare.com/articles/dataset/Reaction_SMILES_b_CRD_b_1_37M_dataset/28230053/1) |
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| 4 | [USPTO Year 2023](https://figshare.com/articles/dataset/Reaction_SMILES_USPTO_year_2023/24921555) |
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## License
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