On 9 September 2011 16:52, Joos Kiener <[email protected]> wrote:
> Hi Asad,
>
> I meant the algorithm ported from chemkit:
>
> https://github.com/asad/Benchmark/tree/master/src/chemkit
>
> > I concur with Nina's view on library vs database search.
>
> I'm not sure how you differentiate library vs database search? To
> explain myself: graph matching is not done natively in a relational
> database so you need somekind of library/add-in/carrtridge anyway?
> Where is the advanatge of a database in the graph matching step?
>
One thing is pre-screening, which can be on the DB level as well (even
without cartridges), without loading structures at all for example. The
graph matching procedure from a db system may not even be called for all
structures, when running particular search, so one may not be testing the
same thing.
Nina
> Best Regards,
>
> Joos
>
> Am 09.09.2011 02:37, schrieb Syed Asad Rahman:
> > Hi Joos, I concur with Nina's view on library vs database search.
> >
> > Just wondering if you had used the right code...
> >
> >
> https://github.com/asad/SMSD/tree/master/src/org/openscience/smsd/algorithm/vflib/substructure
> >
> > Kind test it with the above code.
> >
> > or use
> >
> https://github.com/asad/SMSD/blob/master/src/org/openscience/smsd/Substructure.java
> >
> > Asad
> >
>
>
>
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