Hi, looking at some of your examples, I came across ZINC00051216 The full molecule is CCC(=O)c...@](c1ccccc1)(C(F)(F)F)O and you note the framework (non-hetero) as c1ccccc1
But according to the paper referenced, a framework must be a combination of ring system + linkers, which this does not satisfy Why did you include this one? On Wed, Oct 6, 2010 at 4:14 AM, Pascal Muller <[email protected]> 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). > > 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 > -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ 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
