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license: mit |
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Data in this collection is orrgianlly from King-Smith et al's publication: |
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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 |
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Oriognal data was published under an MIT usage license. |
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All processed data is contained in the 'data' folder. |
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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. |
