Calculator plugin for marvin js

Hi there,

We are looking to move from marvin java applets to marvin js.  We use mavin sketch and marvin view to to search and display structures on the web.  We also have a jchem license.

We would like to make sue of some of your many calculator plugins.  Can this be done in Marvin JS and the results displayed to user in a browser enviroment?  If so which plugins can be used and can you point me at documentation where this is described/shown.

 

Many thanks

Megan Eisenbraun

Hi Megan,

This site has numerous examples of what is possible with MarvinJS, including what is available by WebServices.

-- Bob 

Hi there,

Thanks for you quick reply, but I had already watched the video and looked through the documentation but could see no mention of the calcuator plugins, am I just looking in the wrong place?

What we had planned to use is one or more of the following plugins that were available for the Marvin sketch:

• pKa predictor


• logP/logD predictor


• Tautomer generator


• Stereoisomer generator


• NMR predictor


• Solubility Predictor

Are they available in the marvin JS?  If not can I maybe fire off a command line to jchem that at would generate the graphs etc as an image that we could display in a browser?  If so could you show me on your site where there are examples of this?

We are just trying to evaluate our options before making the move.

Many thanks,

Megan

You can definitely do it from JavaScript by calling JChem. Best way would be to use AJAX.

For example, a pKa calculator. You would get the structure from MarvinJS and send it to a JSP page that would construct a pKaPlugin and set the molecule and parameters. The same page would then get the pKa values as a double[], where the index of each value corresponds to the atom index. To display the data, you could set the atom property of each atom in your Molecule to the pKa value, then call the MolExporter to convert it into an image URL. Your AJAX method in your original page would then acquire the image URL and use dynamic HTML to display it.

Email me if you need some example code.

It may be that ChemAxon has devised a simpler way to access all the calculations via Web Services than what I describe here. 

You can use CXN Webservices and integrate it with Marvin JS, however you will need WebService and calc. plugin licenses. You can find an example application here: https://plexus.chemaxon.com/table/sample/Drugbank_all/details/19 

and the list of the supported services here: https://restdemo.chemaxon.com/apidocs/  4.2.2-4.2.16.

If you need any help to the integration, please write a mail to the [email protected], my colleagues are happy to give you a hand.

Best regards,

Efi