📅 2013-Nov-14 ⬩ ✍️ Ashwin Nanjappa ⬩ 🏷️ rdkit, visual cpp, windows ⬩ 📚 Archive
RDKit is a cheminformatics library with a C++ and Python API. You typically need to build it only if you need to use the C++ API on Windows. Here are the steps that worked for me:
Install Python and Numpy.
Install Boost.
Install CMake.
Download the latest RDKit source code from Github here. I have found that their Sourceforge releases do not include the C++ libraries.
Create a build
directory in RDKit directory and open a command-prompt there and type cmake-gui ..
In the CMake GUI, pick the version of Visual Studio. Click Configure
, click Configure
again and then click Generate
. CMake generates the Visual Studio solution for RDKit.
Open the generated RDKit.sln
solution file. Choose a build type (Release
or Debug
) that matches that of the cheminformatics project you are working on. Choose Build > Build Solution. RDKit should build successfully.
Add an environment variable named RDBASE
with a value of the RDKit base directory.
Open the cheminformatics C++ project you are working on. Add $(RDBASE)/Code
as an Include directory. Add $(RDBASE)/Build/lib/Debug
or $(RDBASE)/Build/lib/Release
as a Library directory. Add all the .lib
files in the library directory for linking.
To use a RDKit class in your C++ source file, find the header file that contains it. You can do this by looking at C++ documentation of RDKit. You may need to add the header file path relative to $(RDBASE)/Code
Tried with: Visual Studio 2010, Boost 1.51 and Windows 7 x64