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  # Reaction SMILES Dataset
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- A curated 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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- ```
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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**: Integer identifier linking to the original data source
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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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-
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- ## Usage
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-
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- ```python
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- from datasets import load_dataset
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-
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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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