Install RDKit on Windows

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Install RDKit on Windows x64 (VS2017 Community)

RDKit require cmake for build, and the windows installer can be downloaded from http://www.cmake.org/

Try following in "Run as administorator VS2017 Command shell":

cd <qtplatz-source-dir>\scripts\windows
windows-bootstrap.bat

[automatically change directory to <source-root>\build-x86_64]

nmake rdkit
rdkit.bat
cd rdkit
build-release.bat
build-debug.but [optional]

Edit rdkit-config.cmake

vi <rdkit-libdir>\cmake\rdkit\rdkit-targets.cmake [change following line]

include ("${_prefix}/lib/rdkit-targets.cmake")
include ("${_prefix}/rdkit/rdkit-targets.cmake")

 

If above procedure did not work, then try manual compile as follwing;

Obtain RDKit source code from github.com/rdkit/rdkit

git clone git://github.com/rdkit/rdkit

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 nproc=%NUMBER_OF_PROCESSORS%
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%
endlocal

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

 


 

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