Hi all,
just a few short comments if anyone is interested:
I'm using multiple threads to read + create the Molecules. On an i7 870 @stock
CPU (my personal desktop, 4 cores) search speed basically scales 100% going
from 2 to 4 of such reader threads (while having only 1 that does the graph
matching). In numbers: I'm searching for benzene in 65'000 records ( a subset
of a subset of the Zinc Database http://zinc.docking.org/). The search returns
37914 hits in about 22 s (2 threads) and about 11 s(4 threads). The
issue is that the search only returns the ID so all hits will have to be
created a second time for displaying.
I created SMILES from above Molecules. Creating Molecules from SMILES is
slightly slower than from Molfiles, hence search speed is slower too. The
difference is around 15%.
I will probably make the source available some time. Have never done this and
not sure how to proceed especially concerning licenses of all the used
libraries and which one to use myself. Also I would probably need to create
some kind of QuickStart Guide / Documentation to make it usable/understandable.
So this could take some time.
Regards,
Thomas
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