>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
Regards,
Evgueni
2009/11/7 Greg Landrum <greg.land...@gmail.com>
> On Sat, Nov 7, 2009 at 3:44 PM, Evgueni Kolossov <ekolos...@gmail.com>
> wrote:
> >
> > I have not done full profiling - this came just from the difference
> between
> > time with and without Replace Dummmy
>
> are you doing the replace dummy for each fragment every time before
> you do a search or do you do it just once?
>
> I would guess that replacing the dummy atoms shouldn't take very long
> at all, and then doing the searches should also be reasonably quick.
> One complication might be that having the query atoms will return a
> lot more matches than the non-query dummies; this will naturally take
> longer.
>
> -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
