On Mon, Mar 19, 2012 at 12:21 PM, <[email protected]> wrote: > As a quick test, I ran the first 1000 molecules in the Wellcome antimalarials > dataset through. Each Smiles string was parsed > and then subjected to CDKHueckelAromaticityDetector.detectAromaticity before > fixAromaticBondOrders was called. The results > are attached. The whole process driven from Excel took < 8 secs - and there > are a lot of rings to fix!
That sounds really good. However, as indicated in my other reply, I am getting new failing unit tests with this patch. That needs to be resolved. Otherwise, looks like great work. I will continue call with Ola and Klas about my ideas on a rewrite taking advantage of identifying just those bonds that need fixing, and passing that as input to the tool. These things may very well just complement and strengthen each other... Egon -- Dr E.L. Willighagen Postdoctoral Researcher Department of Bioinformatics - BiGCaT Maastricht University (http://www.bigcat.unimaas.nl/) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
