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… See the full description on the dataset page:
https://huggingface.co/datasets/Coleste/BIOINF595_Final.
