How Do I get the calculation functions with Marvin JS?

Hello ChemAxon,

We are in the process of transiting from using the Java applet to the Marvin JS platform.

I completely rely on some functions that are available under the Calculations menu in the applet, specifically the Protonation/Major Microspecies and the naming functions.

I was very disappointed to see that no corresponding commands are present in the Marvin JS toolbar. How do I get that functionality without the applet?

We are currently using:

JChem Webservices 16.8.15.0-b962

"jchemVersion":"16.8.15.0-master-5518"
"javaVersion":"Oracle Corporation 1.8.0_101"
"osVersion":"Linux 2.6.32-73-server amd64"
"servletVersion":"Apache Tomcat/8.5.4, servlet 3.1"

 

Thanks,

Ron Caspi

Hello Ron,

These calculations are not free anymore, they run in evaluation mode in Marvin applet as well. Marvin JS is a drawing component, and we do not want to re-implement these calculations inside the editor. However, we have a demo page, where we show how you can integrate these calculations with Marvin JS via JChem Webservices:

https://disco.chemaxon.com/apps/demos/

You can also calculate these properties on our Chemicalize webpage: https://chemicalize.com/#/calc?_k=ays86d , however please do not submit confidential structures on these webpages yet.

If you need these calculations to be integrated to your web application, please discuss the licensing and consultancy options with your sales contact.

Best regards,

Efi

Hi Ron,

JChem Web Services apidocs for the calculators:
https://restdemo.chemaxon.com/apidocs/#properties (4.2. Advanced Properties View )

Also it is described how to use these services without a stored structure:
https://restdemo.chemaxon.com/apidocs/#postdetails (4.3. View Properties Without Storing)

So you can get the structure from MarvinJS editor and send it to one of the calculator services.

Regards,
Peter