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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