metadata
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, ensuring consistent SMILES representations and high-quality condition extraction.
License
The dataset is provided under the MIT License.