| title: CASCADE NMR Predictor | |
| emoji: 🧪 | |
| colorFrom: blue | |
| colorTo: indigo | |
| sdk: docker | |
| app_port: 7860 | |
| pinned: false | |
| license: mit | |
| # CASCADE – NMR Chemical Shift Prediction | |
| **CASCADE** (**C**hemic**A**l **S**hift **CA**lculation with **DE**ep learning) predicts ¹H and ¹³C NMR chemical shifts for organic molecules using a stereochemically- and conformationally aware 3D Message Passing Graph Neural Network. | |
| Developed in the [Paton group](https://patonlab.colostate.edu) at Colorado State University. | |
| ## Usage | |
| Open the app, enter a SMILES string (or use the Draw button), select ¹H or ¹³C, and click Submit. Predicted shifts are Boltzmann-weighted averages over an MMFF94s conformer ensemble. | |
| **Scope:** Neutral organic molecules containing C, H, N, O, S, P, F, Cl. | |
| ## Citation | |
| Guan, Y.; Sowndarya, S. V. S.; Gallegos, L. C.; St. John, P. C.; Paton, R. S. | |
| *Chem. Sci.* **2021**, *12*, 12012–12026. | |
| [DOI: 10.1039/D1SC03343C](https://doi.org/10.1039/D1SC03343C) | |
| ## Source code | |
| [github.com/patonlab/CASCADE](https://github.com/patonlab/CASCADE) | |