«
»
20 02 2009

Looking for a Structure Editor for the InChI Resolver

Posted by: Antony Williams in Uncategorized

Copyright©2009 Antony Williams

We are progressing well on our work on the InChI Resolver that we are collaborating on with the RSC to deliver. We’ve published millions of structures, InChIs, InChiKeys, StdInChIs and StdInChIKeys. We’ve built the web services to generate and resolve InChIs and are well on our way to delivering the system before ACS Spring 2009.

One thing we want to provide is the ability for people to draw a molecule and submit it to both generate the list of InChIs/Keys as well as to resolve. In order to do this we are looking for either a web-based structure drawing tool. We welcome any offers to contribute a structure drawing tool for the good of the community. Please feel free to post a comment here or contact me offline. Thanks

Reblog this post [with Zemanta]
Stumble it!

This entry was posted on Friday, February 20th, 2009 at 12:27 pm and is filed under Uncategorized. You can follow any responses to this entry through the RSS 2.0 feed. You can leave a response, or trackback from your own site.

2 Responses to “Looking for a Structure Editor for the InChI Resolver”

  1. Egon Willighagen says:
    February 21st, 2009 at 5:07 am

    As you suggested in FF, JChemPaint might be a good option, as the new version is increasingly configurable.

    In general, JChemPaint is not the only opensource alternative. There is Duan JavaScript editor (under development), and MX, a small GPL-ed applet published recently in Molecules 2006, 11, 129-141.

    Importantly… please write down the functional requirements… just simple organic molecules? Do you need charges, isotope information, radicals?

  2. alex says:
    March 5th, 2009 at 8:27 am

    HI,

    I think Marvin will be fine here, unless it must be open source.

    At this time we understand Marvin is the highest performance native web ready structure/reaction/query editor/viewer available and we have some positive news that it approaches the highest performance for desktops. Marvin can be used freely for non commercial/freely accessible (no login) webpages.

    Major features and links to user and dev manuals and code examples see here: http://www.chemaxon.com/product/msketch.html

    Cheers
    Alex

    If you have a wheel already, then let’s roll.

Leave a Reply