Nmr

Development
1

attached is the NMR spectra write up in MS Word document, as well as Gaussian input and output of NMR calcs. It’s to my feature request NMR, CD and UV spectra - ID: 2774571. I will follow up with CD and UV write-ups, also with further NMR development once preliminary visualization is done

thanks

JOnas

2

Thanks for submitting this. I put in the underlying work to allow the
spectra extension to accommodate other spectra than IR tonight, and
I’ll take a look at implementing NMR sometime in the next few weeks,
hopefully sooner (Right at the end of the semester, may not get to
this right away!).

I’m feeling lazy, so to the list: Does openbabel already read in NMR
data? If not, will this need to be added to OB, or should I add
parsing to avo? I’m going to bed, if I don’t hear anything before
morning I’ll look it up myself :wink:

Dave

On Mon, Apr 20, 2009 at 9:14 PM, Jonas Baltrusaitis jasius_1@yahoo.com wrote:

attached is the NMR spectra write up in MS Word document, as well as Gaussian input and output of NMR calcs. It’s to my feature request NMR, CD and UV spectra - ID: 2774571. I will follow up with CD and UV write-ups, also with further NMR development once preliminary visualization is done

thanks

JOnas

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