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View Code? Open in Web Editor NEWA cheminformatics toolkit for Rust.
License: Other
A cheminformatics toolkit for Rust.
License: Other
use purr::read::read;
use chemcore::daylight::pi_subgraph;
#[cfg(test)]
mod tests {
#[test]
fn propyl_radical_with_aromatic_atom() {
let pi = pi_subgraph(&read("CCc").unwrap());
assert_eq!(pi, Ok(HashGraph::from_edges(vec![ ], vec![ 2 ]).unwrap()))
}
}
Rust has a really nice code formatter. For Rust, rustfmt is a defacto-standard. I can highly recommend trying it out.
I'm opening this issue because I'd like to contribute to chemcore in future without needing to worry about formatting. In my experience, its easier to introduce a formatter early on in a projects life to minimize impact on git-blame
.
In case you are interested, I'll submit a PR that shows what changes rustfmt makes.
Before autoformatting you'll want tag the Element
enum in src/molecule/element.rs
with #[rustfmt::skip]
.
You can autoformat everything with https://github.com/rust-lang/rustfmt#on-the-stable-toolchain.
A new feature mentioned in #5 (comment)
Hey there
I think this project is neat and I have some free time. Anything you would like added? Substructure search? Fingerprints?
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