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README.md

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 ---
-dataset_info:
-  features:
-  - name: smiles
-    dtype: string
-  - name: source_id
-    dtype: int64
-  splits:
-  - name: train
-    num_bytes: 952803468
-    num_examples: 3474464
-  download_size: 283961210
-  dataset_size: 952803468
-configs:
-- config_name: default
-  data_files:
-  - split: train
-    path: data/train-*
+license: cc-by-4.0
+language:
+  - en
+tags:
+  - chemistry
+  - molecules
+  - reactions
+  - smiles
+  - cheminformatics
+size_categories:
+  - 1M<n<10M
+task_categories:
+  - text-generation
+  - fill-mask
+pretty_name: Reaction SMILES Dataset
 ---
+
+# Reaction SMILES Dataset
+
+A curated dataset of **3,474,464 unique chemical reaction SMILES strings** compiled from multiple public sources for use in pre-training and fine-tuning molecular language models.
+
+## Dataset Description
+
+### What are Reaction SMILES?
+
+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: `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**: Integer identifier linking to the original data source
+
+## Data Sources
+
+| Source ID | Source URL                                                                                                                             |
+| --------- | -------------------------------------------------------------------------------------------------------------------------------------- |
+| 1         | [US Patents 1976-Sep2016 Grants](https://figshare.com/articles/dataset/Chemical_reactions_from_US_patents_1976-Sep2016_/5104873)       |
+| 2         | [US Patents 2001-Sep2016 Applications](https://figshare.com/articles/dataset/Chemical_reactions_from_US_patents_1976-Sep2016_/5104873) |
+| 3         | [CRD 1.37M Dataset (2024)](https://figshare.com/articles/dataset/Reaction_SMILES_b_CRD_b_1_37M_dataset/28230053/1)                     |
+| 4         | [USPTO Year 2023](https://figshare.com/articles/dataset/Reaction_SMILES_USPTO_year_2023/24921555)                                      |
+| 5         | [Reaction SMILES Dataset (2023)](https://figshare.com/articles/dataset/Reaction_SMILES_dataset/22491730)                               |
+
+## Dataset Statistics
+
+| Metric                                  | Value     |
+| --------------------------------------- | --------- |
+| Total unique reactions                  | 3,474,464 |
+| Original entries (before deduplication) | 5,992,346 |
+| Duplicates removed                      | 2,517,882 |
+
+## Processing
+
+The dataset was created by:
+1. Loading all source files
+2. Extracting reaction SMILES strings
+3. Stripping whitespace
+4. Removing duplicates (keeping first occurrence to preserve source attribution)
+
+## Usage
+
+```python
+from datasets import load_dataset
+
+dataset = load_dataset("Derify/ReactionSmiles")
+```
+
+## License
+
+This dataset aggregates publicly available reaction data. Please refer to the individual source links for specific licensing terms.