metadata
license: mit
Data in this collection is orrgianlly from King-Smith et al's publication:
King-Smith, E., Bernier L. et al. Probing the Chemical 'Reactome' with high-throughput experimentation data. Nat. Chem. 16, 633-643 (2024). https://doi.org/10.1038/s41557-023-01393-w
Oriognal data was published under an MIT usage license.
All processed data is contained in the 'data' folder.
Models were genereated with the 'buchwald' and 'homohydrogenation' scritps. 'Prediction' scripts have the option to input a test SMILES string to get a product smmiles prediction.