Hello, I've been trying to build RDKit on Windows so that I can get the RDKit extension in pgAdmin (Postgres) but I've been unsuccessful. I've tried to follow the instruction on https://www.rdkit.org/docs/Install.html to build RDKit and encountered several problems. Some of them I manage to resolve myself but can someone help on this?
Here is what I've tried: To start off, I'm using the Windows 11 64-bit OS and Postgres 14 was installed. I then went to install the following: Python 3.10 along with numpy and Pillow Visual Studio 2022 with Visual Studio Community 2022, Visual Studio Build Tools 2022 Cmake 3.23.0 Boost_1_78_0 using the .exe installer And downloaded and extracted the rdkit-Release_2022_03_1 After install the above, I ran the below in Comand Prompt cmake -DRDK_BUILD_PYTHON_WRAPPERS=ON -DBOOST_ROOT=C:/locall/boost_1_78_0 -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DRDK_BUILD_PGSQL=ON -DPostgreSQL_ROOT="C:\Program Files\PostgreSQL\14" -G"Visual Studio 17 2022" .. came back with error: The following variants have been tried and rejected: * boost_python310-vc143-mt-gd-x64-1_78.lib (shared, default on Windows is static, set Boost_USE_STATIC_LIBS=OFF to override) * boost_python310-vc143-mt-x64-1_78.lib (shared, default on Windows is static, set Boost_USE_STATIC_LIBS=OFF to override) I then edit the command line to cmake -DRDK_BUILD_PYTHON_WRAPPERS=ON -DBOOST_ROOT=C:/locall/boost_1_78_0 -DBoost_USE_STATIC_LIBS=OFF -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DRDK_BUILD_PGSQL=ON -DPostgreSQL_ROOT="C:\Program Files\PostgreSQL\14" -G"Visual Studio 17 2022" .. and this time following error occured Could NOT find Eigen3 (missing: EIGEN3_INCLUDE_DIR EIGEN3_VERSION_OK) (Required is at least version "2.91.0") CMake Error at C:/Program Files/CMake/share/cmake-3.23/Modules/ExternalProject.cmake:2540 (message): error: could not find git for clone of Eigen So I went to download and extracted eigen 3.4.0 and edit the command line to cmake -DRDK_BUILD_PYTHON_WRAPPERS=ON -DBOOST_ROOT=C:/locall/boost_1_78_0 -DBoost_USE_STATIC_LIBS=OFF -DEIGEN3_INCLUDE_DIR="C:/eigen-3.4.0" -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DRDK_BUILD_PGSQL=ON -DPostgreSQL_ROOT="C:\Program Files\PostgreSQL\14" -G"Visual Studio 17 2022" .. which gave the following error CMake Error at C:/Program Files/CMake/share/cmake-3.23/Modules/FindPackageHandleStandardArgs.cmake:230 (message): Could NOT find Freetype (missing: FREETYPE_LIBRARY FREETYPE_INCLUDE_DIRS) So again I went to obtain freetype-2.12.0 and build it following the instructions on https://bobhowto.wordpress.com/2020/11/10/build-freetype-on-windows-10-using-visual-studio-2017/, using VS 2022 instead, and edit the command line to cmake -DRDK_BUILD_PYTHON_WRAPPERS=ON -DBOOST_ROOT=C:/local/boost_1_78_0 -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DBoost_USE_STATIC_LIBS=OFF -DEIGEN3_INCLUDE_DIR="C:/eigen-3.4.0" -DFREETYPE_INCLUDE_DIRS="C:/freetype-2.12.0/include" -DFREETYPE_LIBRARY="C:/freetype-2.12.0/objs/freetype.lib" -DRDK_BUILD_PGSQL=ON -DPostgreSQL_ROOT="C:\Program Files\PostgreSQL\14" -G"Visual Studio 17 2022" .. and it managed to compile However, when running "C:\Program Files\Microsoft Visual Studio\2022\Community\MSBuild\Current\Bin\MSBuild.exe" /m:4 /p:Configuration=Release INSTALL.vcxproj Gave the following error with 47 other warnings "C:\rdkit-Release_2022_03_1\build\INSTALL.vcxproj" (default target) (1) -> "C:\rdkit-Release_2022_03_1\build\ALL_BUILD.vcxproj" (default target) (3) -> "C:\rdkit-Release_2022_03_1\build\Code\GraphMol\Deprotect\Wrap\rdDeprotect.vcxproj" (default target) (20) -> "C:\rdkit-Release_2022_03_1\build\Code\GraphMol\ChemReactions\ChemReactions.vcxproj" (default target) (48) -> "C:\rdkit-Release_2022_03_1\build\Code\GraphMol\Descriptors\Descriptors.vcxproj" (default target) (55) -> "C:\rdkit-Release_2022_03_1\build\Code\GraphMol\FileParsers\FileParsers.vcxproj" (default target) (56) -> (ClCompile target) -> C:\rdkit-Release_2022_03_1\Code\GraphMol\FileParsers\PNGParser.cpp(25,10): fatal error C1083: Cannot open incl ude file: 'zlib.h': No such file or directory [C:\rdkit-Release_2022_03_1\build\Code\GraphMol\FileParsers\FilePa rsers.vcxproj] So I went to obtain zlib 1.2.12 and build it via cmake -G"Visual Studio 17 2022" .. "C:\Program Files\Microsoft Visual Studio\2022\Community\MSBuild\Current\Bin\MSBuild.exe" zlib.sln copy /Y zconf.h .. and compiled the boost libraries via b2 --prefix=C:\local\boost_1_78_0 -sZLIB_SOURCE="C:/zlib-1.2.12" -sZLIB_INCLUDE="C:/zlib-1.2.12" -sZLIB_LIBPATH="C:/zlib-1.2.12/build/Release" -sZLIB_BINARY="C:/zlib-1.2.12/build/Release/zlib.lib" --debug-configuration -d0 address-model=64 link=shared install and changed the PATH in the environment variables to C:\local\boost_1_78_0\lib but running the build code and the INSTALL.vcxproj gave the same error As during the compilation -- Could NOT find ZLIB (missing: ZLIB_LIBRARY ZLIB_INCLUDE_DIR) was spotted, the command line was modified to point towards the zlib folder as follow cmake -DRDK_BUILD_PYTHON_WRAPPERS=ON -DBOOST_ROOT=C:/local/boost_1_78_0 -DZLIB_LIBRARY="C:/zlib-1.2.12/build/Release/zlib.lib" -DZLIB_INCLUDE_DIR="C:/zlib-1.2.12" -DBoost_USE_STATIC_LIBS=OFF -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON -DRDK_BUILD_PGSQL=ON -DPostgreSQL_ROOT="C:/Program Files/PostgreSQL/14" -DEIGEN3_INCLUDE_DIR="C:/eigen-3.4.0" -DFREETYPE_INCLUDE_DIRS="C:/freetype-2.12.0/include" -DFREETYPE_LIBRARY="C:/freetype-2.12.0/objs/freetype.lib" -G"Visual Studio 17 2022" .. This time running the INSTALL.vcxproj gave 93 warnings but no errors However, when starting up python in KNIME it gives the following error: Error while loading python type extension RDKitMolDeserializer Cause: DLL load failed while importing rdBase: The specified module could not be found. And when loading the rdkit extension in pgAdmin gave ERROR: could not load library "C:/Program Files/PostgreSQL/14/lib/rdkit.dll": The specified module could not be found. I've made sure I delete the rdkit build folder each time I redo the compilation. Where had I gone wrong? Regards, Charmaine Chu
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
