Calling elemental analyser functions from within msketch

Hi,








I need some help on the elemental analyser functions. For now I use





function submitstructure()


{


var s = document.MSketch.getMol("mol");


s = unix2local(s);


document.structure.molfile.value = s;


}





to post the structure drawn to some cgi using a hidden input called molfile in a form called structure. Now I'd like to post also the molecular weight and formula and tried to use the getFormula() call like





function submitstructure()


{


var s = document.MSketch.getMol("mol");


var f = document.MSketch.getFormula();


s = unix2local(s);


document.structure.molfile.value = s;


document.structure.formula.value = f;


}





but this doesn't work. So my question is how to call the getFormula() or getMass() functions from within msketch like I tried in the code above.





Thanks, Paul

(J)MSketch.getFormula method doesn't exist.


From JavaScript, methods of calculator plugins are not accessible.


Molecule weight and other calculations should be done on the server side.


I can imagine it by the following way:


1. Get the molecule from the applet.


2. Post it to the server to calculate its molweight.


3. Send back the result to the browser.





On the server side, you can use JSP to process posted data and send back the result to the browser in html format.


You can use both Marvin Beans or JChem API in your JSP code to calculate mol weight and molecule formula.

That's too bad as it would require the server side to run java. Unfortunately I can't get my headless server to work with java. I keep getting errors initializing the HPI library.





So, does the tools menu in MSketch actually access java tools on the server side? It would be nice to integrate the free elemental analyser functions into MSketch. How do you think about this?








Paul

Quote:

It would be nice to integrate the free elemental analyser functions into MSketch. How do you think about this?

We will implement functions for getting the formula of the molecule and calculating molweight.

Sounds great!








Will it take a long time? I'm asking because I might postpone my current project that will rely on retrieving this information using the msketch javascript interface.








Thanks so far for your help! :-)

I don't know when will be the next release.


But I can send you a pre-release when your required features are implemented. I think we can do it in a few days.

That would be very kind of You. Thanks for Your cooperation!

So Tamas. Did You find time to include the EA functions into Marvin Sketch?








Paul

I hope we can release the new Marvin this week that already includes the required methods.

I'll be watching Your site... :-)

I'm developing a simple inventory view in Ruby on Rails and therefore need to access the molecular mass from the applet not the server.





IS this issue now resolved in the latest marvin?





I need to get the mass and formula from Marvin Sketch from JavaScript in the webpage.

Code example for your comment.





<div class="form-element">


<label for="compound_mass">Mass</label>


<div class="MassLinkedField"><input id="compound_mass" name="compound[mass]" onBlur="this.value = document.MSketch.getMass()" size="10" type="text" /></div>


</div>





<div class="form-element">


<label for="compound_smiles">Smiles</label>


<input id="compound_smiles" name="compound[smiles]" size="30" type="text" value="CCc1c(CC(C)NC)ccc(O)c1C" />


</div>

OK found it





MSketch.getMolMass()





MSketch.getMolFormula()





Was in release 4.0.2 onwards...

I'm glad that you have managed to find the answer. :-)