Hi Sreya, I did some modifications to xyz2mol to make it work for more molecules, which unfortunately made it very slow. All of the changes are up on github.
The PR: https://github.com/jensengroup/xyz2mol/pull/25 My fork, on branch "penalize_charges", is a few commits ahead of the PR. Best regards, Diogo On Thu, 30 Jun 2022 at 03:20, Sreya Gogineni <gosr...@umich.edu> wrote: > 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 >
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