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Accurate NMR spectrum prediction software "NMRPredict"
'NMRPredict' predicts 1H and 13C NMR spectra including stereochemical considerations from structures using modern algorithms. Force-field calculation and parametered functional group information are used for 1H-NMR spectrum prediction. The 13C-NMR spectrum is reliably predicted by using both a stereochemical database (HOSE code) approach and a neural network approach.

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