It looks like the build instructions for RDKit on Windows have not been updated for some time, at least they did not work for me. So I dug out the correct build process out of the Conda builds:
General instructions:
https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md
Required to run the binaries, IF you don't have the Visual Studio C++ compiler and SDK installed:
Visual Studio 2015, 2017, 2019 and 2022 redistributable
https://learn.microsoft.com/en-us/cpp/windows/latest-supported-vc-redist?view=msvc-170
Development environment:
Windows 11 x64
Microsoft Visual Studio 2022 (Community Edition or Professional)
Windows SDK version 10.0.22000.0
Compiler MSVC 19.35.32217.1
PowerShell
Directory structure:
c:\Devel\RDBuild
boost
cairo
eigen3
freetype
RDKit
zlib
RDBASE = C:\Devel\RDBuild\RDKit
RDKit source 2023_03_1:
https://codeload.github.com/rdkit/rdkit/zip/refs/tags/Release_2023_03_1
ZLib 1.2.13:
https://github.com/kiyolee/zlib-win-build
Eigen 3.4.0:
https://gitlab.com/libeigen/eigen/-/archive/3.4.0/eigen-3.4.0.zip
Cairo 1.17.2:
https://github.com/preshing/cairo-windows/releases
Boost 1.82.0:
https://sourceforge.net/projects/boost/files/boost-binaries/
freetype 2.11.1:
https://codeload.github.com/ubawurinna/freetype-windows-binaries
CMake 3.26.3:
https://github.com/Kitware/CMake/releases/download/v3.26.3/cmake-3.26.3-windows-x86_64.msi
PostgreSQL 15.2.1:
https://get.enterprisedb.com/postgresql/postgresql-15.2-1-windows-x64-binaries.zip
Python 3.10.11:
https://www.python.org/downloads/release/python-31011/
Build commands:
1.) Prepare for DLLs and Python package:
c:/cmake/bin/cmake -DRDK_BUILD_PYTHON_WRAPPERS=ON -DBOOST_ROOT=C:/Devel/RDBuild/boost -DRDK_BUILD_CAIRO_SUPPORT=ON -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DRDK_BUILD_PGSQL=OFF -DPostgreSQL_ROOT="C:\PostgreSQL\15" -DRDK_INSTALL_INTREE=OFF -DCMAKE_INSTALL_PREFIX=c:/RDKit -DEIGEN3_INCLUDE_DIR=C:/Devel/RDBuild/eigen3 -DFREETYPE_INCLUDE_DIRS=c:/Devel/RDbuild/freetype/include -DFREETYPE_LIBRARY="c:/Devel/RDBuild/freetype/release dll/win64/freetype.lib" -DZLIB_INCLUDE_DIR=c:/Devel/RDBuild/zlib/include -DZLIB_LIBRARY=c:/Devel/RDBuild/zlib/libz.lib -DCAIRO_INCLUDE_DIRS=c:/Devel/RDBuild/cairo/include -DCAIRO_LIBRARIES=c:/Devel/RDBuild/cairo/lib/x64/cairo.lib -DRDK_BUILD_FREETYPE_SUPPORT=ON -DRDK_BUILD_COMPRESSED_SUPPLIERS=ON -DRDK_OPTIMIZE_POPCNT=ON -DRDK_INSTALL_STATIC_LIBS=OFF -DRDK_INSTALL_DLLS_MSVC=ON -DCMAKE_BUILD_TYPE=Release -DRDK_BUILD_THREADSAFE_SSS=ON -G"Visual Studio 17 2022" -A x64 ..
2.) Build & install:
C:\CMake\bin\cmake --build . --config=Release --target install
3.) Prepare for static libraries and PostgreSQL extension:
c:/cmake/bin/cmake -DRDK_BUILD_PYTHON_WRAPPERS=OFF -DBOOST_ROOT=C:/Devel/RDBuild/boost -DRDK_BUILD_CAIRO_SUPPORT=ON -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DRDK_BUILD_PGSQL=ON -DPostgreSQL_ROOT="C:\PostgreSQL\15" -DRDK_INSTALL_INTREE=OFF -DCMAKE_INSTALL_PREFIX=c:/RDKit -DEIGEN3_INCLUDE_DIR=C:/Devel/RDBuild/eigen3 -DFREETYPE_INCLUDE_DIRS=c:/Devel/RDbuild/freetype/include -DFREETYPE_LIBRARY="c:/Devel/RDBuild/freetype/release dll/win64/freetype.lib" -DZLIB_INCLUDE_DIR=c:/Devel/RDBuild/zlib/include -DZLIB_LIBRARY=c:/Devel/RDBuild/zlib/libz.lib -DCAIRO_INCLUDE_DIRS=c:/Devel/RDBuild/cairo/include -DCAIRO_LIBRARIES=c:/Devel/RDBuild/cairo/lib/x64/cairo.lib -DRDK_BUILD_FREETYPE_SUPPORT=ON -DRDK_BUILD_COMPRESSED_SUPPLIERS=ON -DRDK_OPTIMIZE_POPCNT=ON -DRDK_INSTALL_STATIC_LIBS=ON -DRDK_INSTALL_DLLS_MSVC=OFF -DCMAKE_BUILD_TYPE=Release -DRDK_BUILD_THREADSAFE_SSS=ON -G"Visual Studio 17 2022" -A x64 ..
4.) Build & install:
C:\CMake\bin\cmake --build . --config=Release --target install
Usage:
If you want to use the PostgreSQL extension, it needs rdkit.dll, which is automatically copied to the PostgreSQL /lib directory BUT also freetype.dll, and boost_serialization-vc142-mt-x64-1_82.dll. The easiest way is to copy them to the PostgreSQL /lib directory AND set the PATH, e. g. $env:PATH+=';C:\PostgreSQL\15\lib'. You also need to define RDBASE, e. g. $env:RDBASE='c:\RDKit'. Start PostgreSQL and 'CREATE EXTENSION IF NOT EXISTS rdkit;' should work.
If you want to use the Python package, you must point PYTHONPATH to the RDKit installation directory AND for Python < 3.8 add <where the dlls live> to the PATH OR for Python >= 3.8 add the DLL path explicitly with:
os.add_dll_directory(<where the DLLs live>)
In addition to the RDKit DLLs, freetype.dll, cairo.dll, libz.dll, boost_serialization-vc142-mt-x64-1_82.dll, boost_bzip2-vc143-mt-x64-1_82.dll, boost_iostreams-vc143-mt-x64-1_82.dll, boost_python310-vc143-mt-x64-1_82.dll, and boost_zlib-vc143-mt-x64-1_82.dll must be present.
Result:
- C++ static libraries
- C++ shared libraries
- PostgreSQL extension
- Python package
