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by hobofan
2388 days ago
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> 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 |
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