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Sunday, August 31, 2008

UgiChem2CML

The nice thing about a hacksession, is that you have something to write about. Below a screenshot of a Ugi reaction in Bioclipse... note the source tab of the editor, which holds the CML. Now, JChemPaint can do reactions too (I did that in 2003 in Peter's group, but seems to be offline at this moment), but this was the quick hack to do the CMLReact in Google Docs (or soon to be):

And this is us this afternoon:

2 comments:

  1. Looks like you guys had a lot of fun! Any plans on automating reaction annotation in a web page like UsefulChem? Or is there something like that already?

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  2. Well we do routinely post the InChIKeys (and InChIs for smaller molecules) in the tag section of our experiments (example at bottom of page). We could certainly write that in a form that identifies the starting materials, the reagents and the products. If you (or anyone) would like to write a script that takes advantage of that just let me know and we can reformat. That's the beauty of a wiki for a lab notebook - we can keep editing :)
    We also link to the ChemSpider entries.

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