[Rdkit-discuss] Integrating xyz2mol into the RDKit

[Sreya G. <go...@um...>]

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