CASCADE stands for ChemicAl Shift CAlculation with DEep learning. It is a stereochemically- and conformationally aware online calculator for ¹³C and ¹H NMR chemical shifts using a Message Passing Graph Neural Network. It is developed in the Paton group at Colorado State University.

This tool predicts chemical shifts for neutral organic molecules consisting of C, H, N, O, S, P, F, and Cl atoms. To use, enter a SMILES string below (or use the drawing tool) and press submit. Chemical shifts for individual conformers as well as the ensemble average will be predicted. You can view 3D depictions of all conformers and download predictions once the analysis is complete.

If you use CASCADE in your work, please cite the following: Real-time Prediction of ¹H and ¹³C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network. Guan, Y.; Sowndarya, S. S. V.; Gallegos, L. C.; St. John, P. C.; Paton, R. S. Chem. Sci. 2021, 23, 12012-12026. DOI:https://doi.org/10.1039/D1SC03343C.