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Predict NMR and depict the spectrum to client's browser
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Chuantao

Joined: 27 Nov 2012
Posts: 13

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Link to postPosted: Tue May 05, 2015 3:31 amPost subject: Predict NMR and depict the spectrum to client's browser Reply with quote

Hi, I use Marvin JS transferring molfile to my jchem server and use cxcalc or the class NMRCalculator to calculate the molecule's NMR. how can I depict the spectrum on the client's browser? I reviewed the Java code example, but failed to find the detail, except a segment as following:

... ...
// exporting the NMR spectrum into JCAMP-DX format
String jcamp = NMRExporter.exportToJcampDX(spectrum);
// exporting the NMR spectrum into Molecule with an NMR property String propertyName = "1H NMR shifts";
Molecule molWithNMR = NMRExporter.exportToMol(spectrum, propertyName);

or:

double[][] xy = NMRExporter.export(spectrum, domainMin, domainMax, resolution);

I didn't find a class with NMRExporter. Is there a rendering API for JDX format? or need I customize the image on client's browser with X/Y myself?

Thanks.

ctsun

László
ChemAxon personnel
Joined: 14 Jan 2011
Posts: 78

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Link to postPosted: Fri May 15, 2015 10:13 amPost subject: Reply with quote

Dear Chuantao,

The API documentation of NMRExporter class is not public. This is a 'bug', we will fix it next week.
 

Is there a rendering API for JDX format? or need I customize the image on client's browser with X/Y myself?

No, there is not. Currently the software supports only JDX export from the NMRSpectrum class.

Best regards,
Laszlo 

Chuantao

Joined: 27 Nov 2012
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Link to postPosted: Thu Jun 04, 2015 2:33 amPost subject: Reply with quote

Thanks Laszlo,

Now I can read the API doc on the class NMRExporter. Are there existing codes that can render the NMR picture with X/Y coordinates or JDX file at client's Web browser for interaction? If no, I have to develop the code myself.

Chuantao

László
ChemAxon personnel
Joined: 14 Jan 2011
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Link to postPosted: Thu Jun 04, 2015 9:27 amPost subject: Reply with quote

Dear Chuantao,

No there is not unfortunately. If you would like to use the mentioned functionality you have to develope it.

Best regards,
Laszlo 

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