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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