Hi Nina,
I think we just misunderstood each other. So you meant library = cdk and
database = commercial? Then I agree.
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).
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.
Best Regards,
Joos
On 9 September 2011 17:55, Joos Kiener <j...@sunrise.ch
<mailto:j...@sunrise.ch>> 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
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