How to build RDKit 2023 on Windows w/o Conda

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