Hi Leon,
Sorry for the slow reply. Greg has just merged in an updated C+ document
which will be available in the new release. If you've used the old methods
for iterating over atoms, you might want to take a look at that bit at
least. It is now vastly simpler.
It seems the RMS routines in C++
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 .
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