Dear professor, Many thanks for your time on reviewing my mail. My name is ZHANG Pu, one Ph.D candidate from Energy and power engineering school, Huazhong University Of Science And Technology, Wuhan, China.
Recently, I'm developing one program that handling with simulation results from lammps, one question I have to deal with now is that how to transfer one .xyz data without bond information into some data formats that contain both atom 3D coordinate and bond types between atoms. I have read the code of Openbabel, and found some helpful code (mol.cpp/bond.cpp/bondtyper.cpp/typer.cpp) to help dealing with this problem, but there are still some problems exist, Can we use this function directly in openbabel GUI, if it was allowed, where could I find it? Which way do you recommend if we want to integrate this function into our program, rewrite the code or call program in openbabel? Expecting to hear from you soon. Best regard. ZHANG Pu School of Energy and power engineering Huazhong University Of Science And Technology ,Wuhan,CHINA +86 18672381436
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