On 15/01/2019 09:53, Andreas Luttens wrote:
Hi!
I have developed a small script that calculates molecules properties
for molecules that are stored in a SMILES file. The properties should
be stored in an SQL database, which works fine, but I would like to
speed up the process a bit. I was thinking of implementing some
parallelization for the calculating of properties and storing into
separate connections to my SQL database. I have done this before in
Python with OpenEye and seems to be doing the trick. I would however
want my code to useable by people who do not hold a license for
OpenEye, which is why I try RDKit. I would like my code to be in C++
as well.
In C++, you could use OpenMP and the parallel for pragma.
I was wondering how I would tackle this problem. Does the RDKit have a
similar functionality as an "oemolithread" to chunk up the incoming
stream? I haven't found something like this when I first scrolled
through documentation. If it is not implemented, how would I divide
the work on incoming molecules over N threads?
All help is very appreciated. Thanks in advance.
Best regards,
Andreas Luttens
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