From: Nina J. <jel...@gm...> - 2011-09-09 15:34:08
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Hi Joos, On 9 September 2011 18:27, Joos Kiener <jo...@su...> wrote: > Hi Nina, > > I think we just misunderstood each other. So you meant library = cdk and > database = commercial? Then I agree. > No, I don't assume, but was not quite clear. In my first reply I was actually sending a link to an online database search system which is open source, so you can look up what exactly is done, which is harder for a commercial one. > But I agree with your last statement. The question is what can be done that > is not already covered by a fingerprint and has general value? > (general value = independent of dataset). > And fingerprints used by different system can be and are quite different, so not necessarily the same number of compounds are filtered. > > I'm pretty sure InstantJChem and Chemfinder don't do any graph matching for > certain queries like benzene but also other small fragments. The result > appears almost instantaneous. > Yes, exactly. Best regards, Nina > > Best Regards, > > Joos > > > > On 9 September 2011 17:55, Joos Kiener <jo...@su...> wrote: > >> Hi Nina, >> >> ok but you can do the pre-screen in library too and thats exactly what i >> did. Mor eon this shortly in a new thread. >> > > Yes, but how do you ensure that the prescreening you do is the same the > commercial system does :) > > Nina > > > > > |