It worked! Thank you, Fredrik!
On Wed, Apr 21, 2021 at 1:57 PM Fredrik Wallner <fred...@wallner.nu> wrote:
> Hello,
>
> If you are using Anaconda I would suggest installing via
> conda install -c conda-forge openbabel
>
> Kind regards,
> Fredrik
> On 21 Apr 2021, 18:07 +0200, Li, Xiaolei <xiaolei...@mun.ca>, wrote:
>
> Dear Openbabel team,
> Thank you for building such a useful tool for chemists.
> I'm a first-year PhD student, trying to transform SMILES into Formula for
> my research.
> I was trying to install the package into python (jupyter notebook in
> Anaconda). using the following code:
> import sys
> !{sys.executable} -m pip install openbabel
> But error shows up. This might be a basic python issue. But as a
> beginner in programming, I really don't know how to do it. I was silly
> enough to copy the include and library directories into Anaconda route,
> still not working.
> It would be much appreciated if you could help me out.
> Thank you very much.
> Li
>
> ERROR: Command errored out with exit status 1:
> command: 'C:\Users\lenovo\anaconda3\python.exe' -u -c 'import sys,
> setuptools, tokenize; sys.argv[0] =
> '"'"'C:\\Users\\lenovo\\AppData\\Local\\Temp\\pip-install-kbjuf0jl\\openbabel\\setup.py'"'"';
>
> __file__='"'"'C:\\Users\\lenovo\\AppData\\Local\\Temp\\pip-install-kbjuf0jl\\openbabel\\setup.py'"'"';f=getattr(tokenize,
> '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"',
> '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))'
> bdist_wheel -d 'C:\Users\lenovo\AppData\Local\Temp\pip-wheel-vyr067gr'
> cwd: C:\Users\lenovo\AppData\Local\Temp\pip-install-kbjuf0jl\openbabel\
> Complete output (15 lines):
> running bdist_wheel
> running build
> running build_ext
> Warning: invalid version number '3.1.1.1'.
> Guessing Open Babel location:
> - include_dirs: ['C:\\Users\\lenovo\\anaconda3\\include',
> 'C:\\Users\\lenovo\\anaconda3\\include', '/usr/local/include/openbabel3']
> - library_dirs: ['C:\\Users\\lenovo\\anaconda3\\libs',
> 'C:\\Users\\lenovo\\anaconda3\\PCbuild\\amd64', '/usr/local/lib']
> building 'openbabel._openbabel' extension
> swigging openbabel\openbabel-python.i to openbabel\openbabel-python_wrap.cpp
> swig.exe -python -c++ -small -O -templatereduce -naturalvar
> -IC:\Users\lenovo\anaconda3\include -IC:\Users\lenovo\anaconda3\include
> -I/usr/local/include/openbabel3 -o openbabel\openbabel-python_wrap.cpp
> openbabel\openbabel-python.i
>
> Error: SWIG failed. Is Open Babel installed?
> You may need to manually specify the location of Open Babel include and
> library directories. For example:
> python setup.py build_ext -I/usr/local/include/openbabel3 -L/usr/local/lib
> python setup.py install
> ----------------------------------------
> ERROR: Failed building wheel for openbabel
> ERROR: Command errored out with exit status 1:
> command: 'C:\Users\lenovo\anaconda3\python.exe' -u -c 'import sys,
> setuptools, tokenize; sys.argv[0] =
> '"'"'C:\\Users\\lenovo\\AppData\\Local\\Temp\\pip-install-kbjuf0jl\\openbabel\\setup.py'"'"';
>
> __file__='"'"'C:\\Users\\lenovo\\AppData\\Local\\Temp\\pip-install-kbjuf0jl\\openbabel\\setup.py'"'"';f=getattr(tokenize,
> '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"',
> '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))'
> install --record
> 'C:\Users\lenovo\AppData\Local\Temp\pip-record-laodsi4w\install-record.txt'
> --single-version-externally-managed --compile --install-headers
> 'C:\Users\lenovo\anaconda3\Include\openbabel'
> cwd:
> C:\Users\lenovo\AppData\Local\Temp\pip-install-kbjuf0jl\openbabel\
> Complete output (14 lines):
> running install
> running build_ext
> Warning: invalid version number '3.1.1.1'.
> Guessing Open Babel location:
> - include_dirs: ['C:\\Users\\lenovo\\anaconda3\\include',
> 'C:\\Users\\lenovo\\anaconda3\\include', '/usr/local/include/openbabel3']
> - library_dirs: ['C:\\Users\\lenovo\\anaconda3\\libs',
> 'C:\\Users\\lenovo\\anaconda3\\PCbuild\\amd64', '/usr/local/lib']
> building 'openbabel._openbabel' extension
> swigging openbabel\openbabel-python.i to
> openbabel\openbabel-python_wrap.cpp
> swig.exe -python -c++ -small -O -templatereduce -naturalvar
> -IC:\Users\lenovo\anaconda3\include -IC:\Users\lenovo\anaconda3\include
> -I/usr/local/include/openbabel3 -o openbabel\openbabel-python_wrap.cpp
> openbabel\openbabel-python.i
>
> Error: SWIG failed. Is Open Babel installed?
> You may need to manually specify the location of Open Babel include and
> library directories. For example:
> python setup.py build_ext -I/usr/local/include/openbabel3
> -L/usr/local/lib
> python setup.py install
> ----------------------------------------
> ERROR: Command errored out with exit status 1:
> 'C:\Users\lenovo\anaconda3\python.exe' -u -c 'import sys, setuptools,
> tokenize; sys.argv[0] =
> '"'"'C:\\Users\\lenovo\\AppData\\Local\\Temp\\pip-install-kbjuf0jl\\openbabel\\setup.py'"'"';
>
> __file__='"'"'C:\\Users\\lenovo\\AppData\\Local\\Temp\\pip-install-kbjuf0jl\\openbabel\\setup.py'"'"';f=getattr(tokenize,
> '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"',
> '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))'
> install --record
> 'C:\Users\lenovo\AppData\Local\Temp\pip-record-laodsi4w\install-record.txt'
> --single-version-externally-managed --compile --install-headers
> 'C:\Users\lenovo\anaconda3\Include\openbabel' Check the logs for full command
> output.
>
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
