My question is, what is the best available (free) computational tool for predicting NMR spectra? As I mentioned, I understand that predictions are imperfect. However, both packages are very old and have not been substantially updated in some time. ![]() VeSPA and PyGamma are Python packages (or Python wrappers around C libraries) that supposedly simulate NMR spectra of molecules. NMR DB is a free website that offers a prediction of 1H, 13C, and supposedly even 2D NMR experiments. It looks as if several free online tools offer the ability to do such predictions: I'll eventually be comparing the prediction to experimental results. It doesn't matter to me if the prediction is very accurate. I am interested in predicting the NMR spectrum of small organic compounds.
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