Hi everyone, For the next few months I'll be working on integrating 'xyz2mol', a program developed by Professor Jan Jensen's research group from the University of Copenhagen, into the RDKit. 'xyz2mol' ( https://github.com/jensengroup/xyz2mol) can convert atomic coordinates presented as an xyz file into an RDKit molecule object with favorable bond ordering.
The program will likely be integrated as a few different functions including a file parser that creates a mol object from an xyz file, a function that accepts a mol object and returns the object with atomic connectivity, and a function that accepts a mol object with defined connectivity and returns the object with bond ordering. Please feel free to check out my project proposal on Google Summer of Code ( https://summerofcode.withgoogle.com/programs/2022/projects/ugO4HoEX), and I'd love to hear any thoughts or suggestions that anyone has. Thanks, Sreya Gogineni
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
