| language: | |
| - en | |
| license: cc-by-nc-sa-4.0 | |
| size_categories: | |
| - 1K<n<10K | |
| pretty_name: CoconutDB SMILES to Formula Bitext Mining | |
| dataset_info: | |
| features: | |
| - name: formula | |
| dtype: string | |
| - name: smiles | |
| dtype: string | |
| splits: | |
| - name: test | |
| num_bytes: 521250 | |
| num_examples: 4000 | |
| download_size: 263628 | |
| dataset_size: 521250 | |
| configs: | |
| - config_name: default | |
| data_files: | |
| - split: test | |
| path: data/test-* | |
| tags: | |
| - chemistry | |
| - coconutdb | |
| - SMILES | |
| - chemteb | |
| # CoconutDB SMILES to Formula Bitext Mining | |
| This dataset consists of two lists: one containing both isomeric and canonical SMILES strings, and the other containing the corresponding molecular formulas of chemical entities, sourced from [CoconutDB](https://coconut.naturalproducts.net/). The primary task is to identify matching pairs between the SMILES strings and their molecular formulas. Each SMILES string from the first list should be accurately aligned with its corresponding molecular formula from the second list. This dataset is a subset of [BASF-We-Create-Chemistry/CoconutSmiles2NameBitextMining](https://huggingface.co/datasets/BASF-We-Create-Chemistry/CoconutSmiles2NameBitextMining) with 5000 samples. |