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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