File size: 2,689 Bytes
551b635 5728221 50a049b 5728221 50a049b 5728221 50a049b 5728221 0987158 50a049b 0987158 50a049b f81de2d 50a049b f81de2d 50a049b f81de2d 0987158 50a049b 551b635 5728221 b740481 5728221 b740481 5728221 972b98a 5728221 b740481 5728221 b740481 5728221 5534637 5728221 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 |
---
license: cc-by-4.0
tags:
- chemistry
- molecules
- reactions
- smiles
- cheminformatics
size_categories:
- 1M<n<10M
task_categories:
- text-generation
- fill-mask
pretty_name: Reaction SMILES Dataset
dataset_info:
features:
- name: smiles
dtype: string
- name: source_id
dtype: int64
splits:
- name: train
num_bytes: 747528582
num_examples: 2752563
- name: validation
num_bytes: 93440971
num_examples: 344070
- name: test
num_bytes: 93441242
num_examples: 344071
download_size: 406610470
dataset_size: 934410795
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: validation
path: data/validation-*
- split: test
path: data/test-*
---
# 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:
```text
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**: Original data source identifier
## 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) |
## License
This dataset aggregates publicly available reaction data. Please refer to the individual source links for specific licensing terms.
|