On Sat, Nov 7, 2009 at 5:43 PM, Evgueni Kolossov <ekolos...@gmail.com> wrote: >>are you doing the replace dummy for each fragment every time before >>you do a search or do you do it just once? > I am iterating through all the structures and all the fragments: > so for each structure do > for each fragment ( and need to replace dummy > here) > > probably can do it another way: > for each fragment do > for each structure > > In this case will need to do it only once for each fragment
yes, I imagine that will help a lot. or: for each fragment do: replace dummy atom for each structure do for each fragment do something -greg -greg ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
