On Thu, Oct 7, 2010 at 2:25 AM, Pascal Muller <[email protected]> wrote:
> Framework. The framework is defined as the union of ring systems and > linkers in a molecule. Hmm, I suppose that's correct then. > I understand the framework definition as the union of _all_ ring > systems, and linkers are present only if there is at least two ring > systems. > As shown in Charts 1 and 2, the framework could consist of just one > cycle (e.g. benzene), without linker. That should not be a valid framework according to the definition since it lacks a linker > And the number of "cyclohexane" graph occurence (chart 1) doesn't > include the number of the other graph with cyclohexane (606 < > 195+119+108+55+57+47+45...). Not sure what you're referring to here > What do you think about this interpretation? It makes sense > Of course, listing all combinations of ring systems and linkers could > be interesting too. But it could lead to a great number of frameworks > (many molecules have 6 ring systems or more). That is true - my code current generates all framework combinations and one can always obtain the "true" Murcko framework by taking the largest framework -- 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
