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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)
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