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 embedding confromers, RMS between confs, Shape Tanimoto distances, etc., with a lot of my own programming logic) In addition, profiling my python code showed the RMS (bestrms) step is the bottleneck, is the C++ version of RMS code coming soon? I will keep tracking the changes you make in the near future. Really appreciate it! Best, Leon On Wed, Feb 26, 2020 at 11:17 AM David Cosgrove <davidacosgrov...@gmail.com> wrote: > 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 pointers, > however. You can find it here: > https://github.com/rdkit/rdkit/blob/master/Docs/Book/GettingStartedInC%2B%2B.md, > which should be in $RDBASE/Docs/Book if you have cloned the repo. The > examples are in C++Examples in that directory also. > I will try and find time over the next few weeks to make the examples > current. Also, underneath $RDBASE/Code there are lots of files called > test*cpp which are the unit tests for the various parts, and they have > useful stuff in them as well. > Cheers, > Dave > > > On Wed, Feb 26, 2020 at 3:53 PM topgunhaides . <sunzhi....@gmail.com> > wrote: > >> 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 important ones. Any suggestions are very welcome. Thanks! >> >> Best, >> Leon >> >> >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > > > -- > David Cosgrove > Freelance computational chemistry and chemoinformatics developer > http://cozchemix.co.uk > >
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