Copyright©2007 Antony Williams
I’ve been blogging about scanning structures, chemical names and quality. Yesterday I blogged about converting an IMAGE of Palytoxin to a connection table. Last night I was playing with the present commercial version of CLiDE. Now I am testing the latest version. All I can say is I am awestruck by my first results.
To see the complexity of Palytoxin check Chemrefer with this search. One of those hits will take you to this paper..check page 2 for Palytoxin. By the way…you just saw the value of Open Access literature and ChemRefer!
Ok, so here’s the question…how long would it take you to draw that (liquidcarbon did such a test already!) . Next question…would you get it RIGHT?
How’s this for a result. Open the Image, convert to connection table with CLiDE, save as molfile, open ACD/ChemSketch and search PubChem to find the structure of Palytoxin. It took about 40 seconds. It can be reduced easily with a few software enhancements…I think that the structure could be selected, converted to a connection table and looked up in PubChem or ChemSpider is less than 15 seconds. the structure is complex…
What’s the bragging rights here…the complete, with all stereo-bonds, exists in PubChem with the same structure, exists in the literature with the same structure, has a molecular formula of C129H223N3O54 was converted WITHOUT an error by Optical Structure Recognition. Now, am I biased? You betcha. I am now working with the development team for this software to provide feedback, tweak workflows and make it better. Based on this experiment I am extremely impressed. This type of performance will stop fragments from being dropped! And, in my world, that’s important!Stumble it!