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
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