Re: [Rdkit-discuss] Building RDKit on Windows. Only static libraries produced? How to make the Python wrapper work?

[Joos K. <joo...@gm...>]

Hi Ernst-Georg,

maybe you are running into the same issue as I was:

https://github.com/rdkit/rdkit/discussions/6148#discussioncomment-5450102

You have to explicitly tell python where the dlls are:

os.add_dll_directory(r"C:\path\to\rdkit\lib")

before importing rdkit.

>From python documentation:

DLL dependencies for extension modules and DLLs loaded with ctypes
<https://docs.python.org/3/library/ctypes.html#module-ctypes> on Windows
are now resolved more securely. Only the system paths, the directory
containing the DLL or PYD file, and directories added with
add_dll_directory()
<https://docs.python.org/3/library/os.html#os.add_dll_directory> are
searched for load-time dependencies. *Specifically, PATH and the current
working directory are no longer used, and modifications to these will no
longer have any effect on normal DLL resolution*.

Best Regards,

Joos


>
> ---------- Forwarded message ----------
> From: pgchem pgchem <pg...@tu...>
> To: "rdk...@li..." <
> rdk...@li...>
> Cc:
> Bcc:
> Date: Wed, 10 May 2023 16:32:31 +0200 (CEST)
> Subject: [Rdkit-discuss] Building RDKit on Windows. Only static libraries
> produced? How to make the Python wrapper work?
> Hello all,
>
> I'm currently trying to build RDKit 2023_03_1 on Windows 11 with Visual
> Studio 2022 Community. The building itself works:
>
> - No errors during the build
> - I get a working extension against PostgreSQL 15.2
> - I get working static libraries for Visual Studio (RDGeneral.lib etc.)
> - I get a rdkit package for Python 3.10
>
> BUT this does not work:
>
> from rdkit import Chem
>
> Traceback (most recent call last):
> File "<stdin>", line 1, in <module>
> File "C:\RDKit\lib\site-packages\rdkit\__init__.py", line 6, in <module>
> from . import rdBase
> ImportError: DLL load failed while importing rdBase: The specified module
> could not be found.
>
> I am pretty sure, that the environment is ok, I have checked with the
> dependency walker that rdBase.pyd sees everything it needs.
>
> However, when I take a look at the rdkit package from PyPI, there are a
> lot of *.dlls. while my build only produces static libraries (*.lib).
>
> When I compare the sizes of rdBase.pyd from PyPI and mine, mine is much
> larger, so I assume that it also is statically linked - so it should work?,
> but it doesn't.
>
> Any pointers to what I am doing wrong here?
>
> This is my cmake command:
>
> 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=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
> -G"Visual Studio 17 2022" -A x64 ..
>
> and the MSBuild command:
>
> & "C:\Program Files\Microsoft Visual
> Studio\2022\Community\MSBuild\Current\Bin\MSBuild.exe"
> /p:Configuration=Release INSTALL.vcxproj
>
> best regards
>
> Ernst-Georg
>
>
>
> ---------- Forwarded message ----------
> From: Ernst-Georg Schmid <pg...@tu...>
> To: "rdk...@li..." <
> rdk...@li...>
> Cc:
> Bcc:
> Date: Thu, 11 May 2023 14:35:23 +0200
> Subject: Re: [Rdkit-discuss] Building RDKit on Windows. Only static
> libraries produced? How to make the Python wrapper work?
> Am 10.05.2023 um 16:32 schrieb pgchem pgchem:
> > I'm currently trying to build RDKit 2023_03_1 on Windows 11 with Visual
> > Studio 2022 Community. The building itself works:
> > - No errors during the build
> > - I get a working extension against PostgreSQL 15.2
> > - I get working static libraries for Visual Studio (RDGeneral.lib etc.)
> > - I get a rdkit package for Python 3.10
> > BUT this does not work:
> > from rdkit import Chem
> > Traceback (most recent call last):
> > File "<stdin>", line 1, in <module>
> > File "C:\RDKit\lib\site-packages\rdkit\__init__.py", line 6, in <module>
> > from . import rdBase
> > ImportError: DLL load failed while importing rdBase: The specified
> > module could not be found.
>
> Hello again,
>
> I have managed to build the shared objects also by now. I had to carve
> this out of the azure pipelines, apparently it only works correctly if
> you build like there, i.e. using cmake instead of MSBuild directly.
>
> E.g.
>
> C:\CMake\bin\cmake --build . --config=Release --target install
>
> instead of
>
> & "C:\Program Files\Microsoft Visual
> Studio\2022\Community\MSBuild\Current\Bin\MSBuild.exe"
> /p:Configuration=Release INSTALL.vcxproj (as the RDKit Book says)
>
> But the rdkit Python package still throws abovementioned error. I did
> the same build on Ubuntu, and everything worked out of the box. I have
> also checked various "solutions" from the WWW but to no avail. I cannot
> see any unresolved dependencies for rdBase.pyd. Any helpful suggestions
> or pointers are appreciated.
>
> best regards
>
> Ernst-Georg
>
>
>
>
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