Monday, September 04, 2006

NMRShiftDB API

Here is another gem from Rich Apodeca: a hack for an API to NMRShiftDB.

This is exactly the kind of thing we will be implementing for the automatically processed info from the UsefulChem Molecules blog. We currently process the SMILES code into an image, InChI, MW, Jmol and commercial sources from Emolecules. Automatically generating spectral info is also high on that list, especially H NMR. Unfortunately, the NMRShiftDB is still fairly small with a little over 22,000 spectra and we usually have to use other sources for our molecules of interest. But this situation will likely improve over time and we will certainly contribute our spectra.

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