Monday, August 13, 2018

Addition of support for Cumene process, introduction of timeout feature for search engine, redesign of search engine result display, and addition of copy search link feature

Release 2.10.0

The impetus for this update was to enhance the user experience with the search engine interface. This was realized by three main improvements:

  1. More detailed information and feedback on the results of the pathway search. The results panel now shows: the result status, the start and goal molecules of the search, the number of steps in the pathway found (if one was found), the total search time, the search tools used, and the optimization.
  2. Addition of get link to pathway search button, which results in copying a link containing the search parameters to the user's clipboard. Similar to the get link to molecule button, the user can paste the generated link in a browser URL window and repeat the search with the same parameters. 
  3. Introduction of the search time limit feature. As searches are getting more and more complex with support for additional reactions, the timeout feature serves as sort of a "safety limit" to allow control over how long a search runs and if necessary stop it. The current limit choices are: 15 seconds, 30 seconds, 1 minute, and no limit. 
Additionally, support for the Cumene process reaction, a reaction allowing the hydroxylation of benzene to produce phenol, was added. This reaction is useful for extending the possible syntheses pathways of both Tylenol and Aspirin to begin with benzene. 

Standards: Similar to modeling for other support reactions, support for the Cumene process reaction was modeled after the description found here: https://en.wikipedia.org/wiki/Cumene_process. Otherwise no new IUPAC naming rules were added.

Controls: The additional information and feedback of the results are included in the same modal that shows the progress bar and the link to the pathway (if the search was a success). The get link to pathway search button was added to that same modal. The search time limit feature was added to the settings/options drop up menu of the reaction interface below the Optimize and Search settings. The user can select the time limit from the select list.

Future Considerations: It is clear after this update the pathway search engine can benefit from refinement to improve the speed and the robustness of the search algorithms. Of course the goal is to ultimately deliver all possible synthesis pathways in a short amount of time!

And finally a HUGE encouragement to go ahead and comment in the blog if you are so inclined, and/or to visit our contact page. We appreciate it!


3 comments:

  1. Hi, is there any intro-level text or blog post you recommend before using your tool?

    ReplyDelete
  2. Thanks for the comment! Creating a tutorial blog post/interactive site tutorial is currently a high priority. For now, there is an "instructions" panel on the main page in the lower left part of the tool (http://organicchemmaster.com) with some basic instructions to get started. Also, I am happy to answer any questions here.

    ReplyDelete
  3. Actually two new tutorials are up now. One for basic molecule creation/design: http://www.organicchemmaster.com/MolGen/Tutorial/BasicMolecule
    and one for basic use of the pathway search:
    http://www.organicchemmaster.com/MolGen/Tutorial/BasicPathway

    Let me know if you have any questions!

    ReplyDelete

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