metadata
title: CASCADE NMR Predictor
emoji: 🧪
colorFrom: blue
colorTo: indigo
sdk: docker
app_port: 7860
pinned: false
license: mit
CASCADE – NMR Chemical Shift Prediction
CASCADE (ChemicAl Shift CAlculation with DEep 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 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