MarvinJS structure compatibility check

Hi Chemaxon,

It has been great to see the increasing feature parity of MarvinJS to Marvin Sketch. There are some query structure features that we fallback on Marvin Sketch for support, but that list is shrinking so we can use MarvinJS more :D

Our logic to fallback onto Marvin Sketch is crude, which has worked in the past. With the increased feature parity, that logic seems to be insufficient. There are cases where we open Marvin Sketch when MarvinJS would handle the given structure well.

Our basic approach is to convert the given structure to a molfile using Webservices and a second conversion of the drawn MarvinJS structure to a molfile. If those two molfiles are not the same (via string equality), we close the JS editor and launch Marvin Sketch. As stated, this seems no longer sufficient.

My question is if there is existing functionality to determine MarvinJS structure compatibility (as maybe a javascript function or Webservices call) or if there is a good way to implement this ourselves?

Much thanks,

Xiao

Dear Xiao,

Sorry for the late answer. I am really glad that you find Marvin JS more and more usefull.

Our query experts said that there are two type of solution:

1. convert both file into CXSMARTS:u (unique cx smart) format and compare to these file by string by string.

2. use `duplicate search` option via jchem webservice or API

http://www.chemaxon.com/jchem/examples/java/html/search/DuplicateSearchExample.java.html

https://www.chemaxon.com/webservices/

I hope one of these will work in your case.

Best regards,

Efi

Hi Efi,

Thank you for the reply and the help. Converting to CXSMILES is pretty close to what we want, so we will probably go that route.