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Written by Jeremy Monat on 2024-11-04 at 17:26

I thought of a #cheminformatics project idea to label the NMR chemical shift of atoms on a molecular structure, and it turns out that already exists: CASCADE, ChemicAl Shift CAlculation with DEep learning from Yanfei Guan and Robert Paton. Nice application of #ML #MachineLearning for #chemistry! Web interface at https://nova.chem.colostate.edu/cascade/predict/, code on GitHub https://github.com/patonlab/CASCADE. Example: 1H (proton) NMR shifts labeled on the repeat unit from my last blog post https://bertiewooster.github.io/2024/10/15/Color-from-Conjugation.html. #python #ML

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Written by Egon Willighagen on 2024-11-05 at 04:37

@jemonat just wondering, databases like NMRShiftDb have been doing that for a long time. is there something I am missing (besides things being easier to reuse nowadays)?

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Written by Jeremy Monat on 2024-11-05 at 14:14

@egonw thanks for telling me about NMRShiftDb! CASCADE was the first tool I came upon. It does add machine learning so it may have some advantages.

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Written by Egon Willighagen on 2024-11-06 at 06:48

@jemonat NMRShiftDb does prediction too. if I remember correctly, the database was set up to collect enough training data? cc @steinbeck

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