Hi Joos,
On 9 September 2011 18:27, Joos Kiener <[email protected]> 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 <[email protected]> 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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