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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