On Oct 6, 2010, at 4:14 AM, Pascal Muller wrote: > Hi, > >>>> If I remember correctly the Murcko framework code in the CDK is >>>> broken. >> >> I would be *very* useful if the people interested in this >> functionality could set up (e.g. in the wiki) a set if molecules with >> the expected murcko hits for those molecules... > > Done: > https://sourceforge.net/apps/mediawiki/cdk/index.php?title=Murcko > > If something need to be modified or corrected, just say it :) > > By the way, I wrote a small script with OpenBabel (pybel actually) for > generating Murcko framework (although not with the same options than > the generateMurckoFragments function).
Excellent! I just finished reimplementing the Murcko fragmentation and this will be useful for the unit tests ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- Did you hear that two rabbits escaped from the zoo and so far they have only recaptured 116 of them? ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
