On 8 September 2011 12:24, Joos Kiener <[email protected]> wrote:
> Hi all,
>
> first off i guess you will be hearing more from me rather sooner than later
> but now to the actually subject. Please see:
>
>
> http://chembioinfo.wordpress.com/2011/03/15/benchmarking-substructure-search/
>
> for the context of this message.
>
> Currently I'm playing around with substructure search ( I have a certain
> goal in mind, more on that in later messages). Anyway UIT isn't exactly fast
> especially compared to commercial products like ChemFinder or InstantJChem
> were searches seem almost instantaneous.
>
>
Just to note a comparison between a library method (as UIT) to a database
search is not quite fair, as database search systems usually employ lot of
pre-screening and other optimization techniques.
e.g. this online search does use CDK ( but not UIT )
http://apps.ideaconsult.net:8080/ambit2/query/smarts?type=smiles&search=CCC%28C%28CC%28C%28C%29C%29C%29C%29C&text=&page=0&pagesize=100
Best regards,
Nina
> I was comparing UIT and the above referenced code ported from chemkit.
> First the difference in real world usage seems much less extreme than in
> that benchmark (for small molecules) or I'm misinterpreting the chart.
> Anyway in my case it takes about 60% of the time compared to UIT.
>
> Now to the subject of the message. I think there is an issue in the ported
> version. Following query returns 44 hits with chemkit and 106 with UIT.
> ChemFinder also gives 106 hits so I'm inclined to believe 106 is correct.
>
> Here the Query Molecule:
>
> CCC(C(CC(C(C)C)C)C)C
>
> Did not find or check for any other inconsistencies.
>
> Best Regards,
>
> Joos Kiener
>
>
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> Doing More with Less: The Next Generation Virtual Desktop
> What are the key obstacles that have prevented many mid-market businesses
> from deploying virtual desktops? How do next-generation virtual desktops
> provide companies an easier-to-deploy, easier-to-manage and more affordable
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------------------------------------------------------------------------------
Doing More with Less: The Next Generation Virtual Desktop
What are the key obstacles that have prevented many mid-market businesses
from deploying virtual desktops? How do next-generation virtual desktops
provide companies an easier-to-deploy, easier-to-manage and more affordable
virtual desktop model.http://www.accelacomm.com/jaw/sfnl/114/51426474/
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