The PATH is OK. I don’t have any other openbabels installed. I copied the plugin obf files and the openbabel-2.dll to the my program’s folder but I still see the problem. I also copied the forcefield data files to the program folder, but this did not fix the issue.
From: Noel O'Boyle Sent: Friday, September 27, 2019 3:01 PM To: Asem Alenaizan Cc: openbabel-discuss@lists.sourceforge.net Subject: Re: [Open Babel] Using Openbabel with a New Package Have you tried copying the various DLLs and obf files into the same folder as your own program? Or checking the PATH to see whether you have a version of OB installed that is interfering? On Fri, 27 Sep 2019, 19:08 Asem Alenaizan, <alenaiz...@gmail.com> wrote: I found in the conda-forge meta.yaml file these entries in the build section: “ - vs2015_runtime 14.0.25420 0 - vs2015_win-64 14.0.25123 h17c34da_3” And these in the host section: “ - vc 14 0 - vs2015_runtime 14.0.25420 0” Additionally, in conda_build_config.yaml: “c_compiler: vs2015 cxx_compiler: vs2015” So I installed visual studio 2015 and compiled my program. The cl command for the x86_amd64 gives this information: “Microsoft (R) C/C++ Optimizing Compiler Version 19.00.24215.1 for x64” The program can be compiled and linked correctly against openbabel, but I cannot find the force field. I also tried with newer visual studios but had the same problem. Asim From: Noel O'Boyle Sent: Thursday, September 26, 2019 4:10 PM To: Asem Alenaizan Cc: openbabel-discuss@lists.sourceforge.net Subject: Re: [Open Babel] Using Openbabel with a New Package Were those conda packages built with the same compiler? On Thu, 26 Sep 2019, 21:05 Asim Alenaizan, <alenaiz...@gmail.com> wrote: I do not compile Open Babel. I use the pre-compiled library provided in conda-forge. And yes, the binaries work if I set BABEL_DATADIR to the correct path. Asim On Thu, Sep 26, 2019 at 3:52 PM Noel O'Boyle <baoille...@gmail.com> wrote: When you compile Open Babel, do the binaries work? e.g. "obabel -:CCCC -omol --gen3d" Regarding 3.0 versus 2.4.1, the release is imminent. Whether you wait or not, is up to you. - Noel On Thu, 26 Sep 2019 at 17:54, Asem Alenaizan <alenaiz...@gmail.com> wrote: Hello, We are currently working on developing a package for predicting the structure of proto-nucleic acids. In this program, users can input arbitrary backbone structure and other parameters. Then, the program performs a conformational search over the dihedral angles of the backbone to predict whether the given backbone can be used to form a stable nucleic acid structure. We use the C++ OpenBabel API for all the manipulation of the molecule and computation of the energies. Additionally we have a python wrapper that uses pybind11 and a graphical user interface that uses Jupyter notebook. The program is hosted at https://github.com/alenaizan/pnab. I managed to make the program work in Linux and Mac but I have repeatedly failed to make it work in Windows. This is one of last remaining issues that I need to implement before we officially release the software. I always get the error that force fields cannot be found, even though I set the BABEL_DATADIR environment variable to the appropriate data folder. Neither Linux nor Mac requires the manual setting of BABEL_DATADIR if I install openbabel through conda. I use the openbabel 2.4.1 package available in conda-forge and the 2019 visual studio build tools. I appreciate some help on how to fix this issue. On another note, I noticed that the alpha release of openbabel 3.0.0 has been announced. What is the expected timeline for the release of a stable version, and is it necessary for our program to wait until openbabel 3 is released? Regards, Asem _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
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