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by luthaf
2387 days ago
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> 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. |
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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