Install RDKit on Windows


Install RDKit on Windows x64 (VS2017 Community)

RDKit require cmake for build, and the windows installer can be downloaded from

Obtain RDKit source code from

git clone git://

Create windows-rdkit-setup.bat file as following, then run it.

@echo off

echo "Visual Studio Version: " %VisualStudioVersion%

if %VisualStudioVersion% EQU 14.0 (
   set GENERATOR="Visual Studio 14 2015 Win64"
   set build_dir=%src_dir%\build-vc14-x86_64
if %VisualStudioVersion% EQU 15.0 (
   set GENERATOR="Visual Studio 15 2017 Win64"
   set build_dir=%src_dir%\build-vc15-x86_64

set CWD=%cd%
set src_dir=%HOME%\source
set rdkit_dir=%src%\rdkit
set boost_root=C:\boost\include\boost-1_65_1
set boost_librarydir=C:\boost\x86_64\lib
set rdkit_build_dir=%build_dir%\rdkit.release

setlocal enableextensions
mkdir %rdkit_build_dir%

cd %rdkit_build_dir%
@echo on
cmake -DBOOST_LIBRARYDIR=%boost_library_dir% -DBOOST_ROOT=%boost_root% -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_PYTHON_WRAPPERS=OFF -DCMAKE_DEBUG_POSTFIX="d" -G "Visual Studio 15 2017 Win64" %rdkit_dir%

:devenv RDKit.sln
msbuild /m:%nproc% /p:Configuration=Debug INSTALL.vcxproj
msbuild /m:%nproc% /p:Configuration=Release INSTALL.vcxproj



User login