Hey Paolo and David,
Thanks a lot!
This is probably the most helpful resource I can use. It is great that you
are planning to add new stuff in there and update things.
One reason for me to transform my python code to c++ is to improve
efficiency.
(need to do a series of RDKit works like
Hi Leon,
There is indeed such a thing. It's not as complete as the Python one, as
it was rather more work than I anticipated. Also, I haven't been keeping
the examples uptodate, especially the newer ways of iterating over atoms
and bonds, and the CMakeLists.txt. It should give you some useful
Hi Leon,
there is nice document produced by David Cosgrove and Greg Landrum:
https://github.com/rdkit/rdkit/blob/master/Docs/Book/GettingStartedInC%2B%2B.md
RDKit C++ unit tests, RDKit C++ API documentations and headers are also
very helpful.
Cheers,
p.
On 26/02/2020 15:51, topgunhaides .
Hi guys,
I noticed that someone asked such question some years ago.
Since it is now 2020, do we now have anything like "Getting Started with
the RDKit in C++"?
I am planning to transfer my RDKit python code to C++.
Can anyone give me some resources? I found some, but just in case that I
missed
Well, as I mentioned previously the big difference is because from
Python you are iterating through the molecules, calculating the
fingerprints and then doing a comparison on the fingerprints. Whereas in
the PostgreSQL cartridge the fingerprints are already generated and
indexed so the search
That's a great idea. A pull request with that change would be very welcome.
:-)
On Wed, Feb 26, 2020 at 3:19 AM Gao Zhenting wrote:
> Hi Greg,
>
> Thanks for the details.
> Would you like to add this note to the GitHub(
> https://github.com/rdkit/rdkit/tree/master/Docs/Book/data)? Other
>
Hi Tim,
Thank you!
I'll be more detailed in my post, sorry about that. As this was a PoC, I had a
spark cluster with 2 worker nodes with 4 vCPUs with disk size 500GB and memory
15GB on Google Cloud. I timed the response against 2 million data points
consisting of Chembl id, Smile structures.
Hi Greg,
Thanks for the details.
Would you like to add this note to the GitHub(
https://github.com/rdkit/rdkit/tree/master/Docs/Book/data)? Other visitors
will get the message then.
Best regards
Zhenting
Greg Landrum 于2020年2月26日周三 下午2:48写道：
> Hi Zhenting,
>
> That's the Huuskonen dataset. The
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