---
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)