| language: | |
| - en | |
| size_categories: | |
| - 1M<n<10M | |
| task_categories: | |
| - text-classification | |
| pretty_name: CoconutDB SMILES to Formula Pair Classification | |
| dataset_info: | |
| features: | |
| - name: formula | |
| dtype: string | |
| - name: smiles | |
| dtype: string | |
| - name: label | |
| dtype: int64 | |
| splits: | |
| - name: test | |
| num_bytes: 457537 | |
| num_examples: 4000 | |
| download_size: 210648 | |
| dataset_size: 457537 | |
| configs: | |
| - config_name: default | |
| data_files: | |
| - split: test | |
| path: data/test-* | |
| tags: | |
| - chemistry | |
| - coconutdb | |
| - SMILES | |
| - chemteb | |
| # CoconutDB SMILES to Formula Pair Classification | |
| This dataset contains pairs of SMILES strings (both isomeric and canonical) and their corresponding molecular formulas, with labels indicating whether they refer to the same chemical entity. A label of 1 means the SMILES string and the molecular formula correspond to the same entity, while a label of 0 indicates they do not. The dataset is sourced from [CoconutDB](https://coconut.naturalproducts.net/) and provides valuable information for tasks involving chemical entity matching and molecular formula analysis. | |