A New Molecular Drawing Tool

Simple and efficient 2D molecular drawing tool.

For the prediction of chemical properties with Cheméo I am using an open-source tool named Ketcher. It is working pretty well but has two inconvenients:

  • it is big and can do a lot more than what we need now and in the future;
  • it has a license preventing us to integrate it into a standalone close source software (AGPL).

The last point, the license, is not really a problem as you can get a special licensing agreement from the authors of Ketcher. The second point can only be solved by shopping around for something different.

After a while, I saddly found nothing matching my requirements, this is why I started a new system. The picture above is a screenshot of a drawing with this new tool. The tool is simpler, easy to maintain and extend and plays well with the libraries I am using for the rest of Cheméo's interface (jQuery).

The current software in testing weights 840kB and can be compacted in two files (CSS + Javascript), Ketcher weights 3.1MB in 170 files (a call to the prediction page issues 100 requests to load everything).

I hope to be able to switch the component to allow you to draw faster with a simpler interface during the month of October.

Update: Now it works pretty well, of course the mandatory drawing of the Trinitrotoluene with the new tool!

Drawing the TNT with the new tool

Fluid Phase Equilibria, Chemical Properties & Databases
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