Predict NMR and depict the spectrum to client's browser

User 0d64032b61

05-05-2015 02:31:19

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

ChemAxon 5fc3e8d7d0

15-05-2015 09:13:37

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 

User 0d64032b61

04-06-2015 01:33:20

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

ChemAxon 5fc3e8d7d0

04-06-2015 08:27:58

Dear Chuantao,


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


Best regards,
Laszlo