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). Regards, Pascal ------------------------------------------------------------------------------ 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
