Buckets:
| license: mit | |
| language: | |
| - en | |
| tags: | |
| - chemistry | |
| pretty_name: USPTO_Condition | |
| ## USPTO_Condition | |
| ### Overview | |
| This dataset contains reaction data in tabular format, with the following fields: | |
| - **source**: Source or reference ID of the reaction. | |
| - **canonical_rxn**: The canonical SMILES representation of the reaction (reactants >> products). | |
| - **catalyst1**: The catalyst used in the reaction (if available). | |
| - **solvent1**, **solvent2**: Solvents used in the reaction (if available). | |
| - **reagent1**, **reagent2**: Reagents involved in the reaction (if available). | |
| - **dataset**: Dataset category or tag. | |
| ### Example Data | |
| | source | canonical_rxn | catalyst1 | solvent1 | solvent2 | reagent1 | reagent2 | dataset | | |
| |----------------|------------------------------------------------------------------------------------------------|-----------|----------|----------|------------------|----------|---------| | |
| | US20070112015A1 | CCOC(=O)CN(CC(C)=O)c1c(C)cc(C)cc1C>>Cc1cc(C)c(N2CC(=O)CC(=O)C2)c(C)c1 | | C1CCOC1 | | CC(C)(C)[O-].[K+] | | val | | |
| ### Preprocessing | |
| The data was processed following the method described in [Parrot - USPTO condition script](https://github.com/wangxr0526/Parrot/blob/master/preprocess_script/uspto_script/uspto_condition.md), ensuring consistent SMILES representations and high-quality condition extraction. | |
| ### License | |
| The dataset is provided under the [MIT License](https://opensource.org/licenses/MIT). |
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