News for hackers. Stuff that matters.

A comment on Getting a scientific prize for open-source software. Parent comment

Re:Getting a scientific prize for open-source software by luthaf on Monday December 02, 2019 @12:53PM (#21684807)
> I found their interfaces especially for simple things (traversing atoms/bonds in a molecule) quite unwieldy.

Somehow the same for me, this is part of why I started my own project (http://chemfiles.org). I have the impression that for cheminformatics you want to see molecules as graphes, is this true or is a list of bonds enough for usual purposes?

I have heard of OEChem but never used it. I'll try to find some documentation to have a look.

[ Parent | on HN ]
Re:Getting a scientific prize for open-source software by hobofan on Tuesday December 03, 2019 @02:27AM (#21690575)
> I have the impression that for cheminformatics you want to see molecules as graphes

Yeah, that was my thinking.

I've also seen your work on lumol, so you seem to be one of the few people working in the field with Rust! I just recently started writing a SMILES parser in Rust[0], as a first step towards an in-memory graph representation of molecules. I have a first rough draft of that locally, though it's very rough and changing a lot, as I have to adjust it weekly as I'm basically learning the required theory at the same time :D

[0]: https://github.com/hobofan/smiles-parser

[ Parent | on HN ]