Dear Cedric, months ago I did some extraction of frameworks with the RDKit. I'm neither sure, if my script follows the exact Murcko paper, nor is the snippet well tested. At least it could provide a starting point for your further work. I sent an email to your personal address with the script attached. Greg, if this is of general interest i could certainly send the code to the discuss list. Cheers, Markus
Cedric MORETTI wrote: > > Hello all, > > I was from the chemoinformatic conference last month , I has looked > poster that spoken a Murcko Frameworks. > > The rules to obtain this framework is : > > > > Murcko Frameworks : > > - All side chains are removed > > - Linked ring systems remain > > > > I would like know if it was possible to obtain this type of framework > with rdkit ? > > Tks > > Cedric > > I found this discussion but with this method, we removed all > linkshttp://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg01053.html > > > > > > ********************************************************************** > DISCLAIMER > This email and any files transmitted with it, including replies and forwarded > copies (which may contain alterations) subsequently transmitted from > Firmenich, are confidential and solely for the use of the intended recipient. > The contents do not represent the opinion of Firmenich except to the extent > that it relates to their official business. > ********************************************************************** > > ------------------------------------------------------------------------ > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Sprint > What will you do first with EVO, the first 4G phone? > Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first > ------------------------------------------------------------------------ > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
