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@devrz45 devrz45 commented Feb 3, 2025

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@devrz45 devrz45 requested a review from AgentElement February 3, 2025 19:17
src/canonize.rs Outdated
pub fn canonize(m: &Molecule) -> String {
let mol_graph = m.get_graph();

/*
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@AgentElement AgentElement Feb 3, 2025

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I think this entire comment block should be removed

capacity: 0,
}
}
pub fn get_element(&self) -> String {
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Maybe have .element() return the element, and implement a to_string() on the element type?

Self { graph: g }
}

pub fn get_graph(&self) -> &MGraph {
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@AgentElement AgentElement Feb 4, 2025

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We can use .graph() instead, it does the same thing.


let (curr, level) = visited.pop_front().unwrap();

// println!("Current:{:?}", curr);
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@AgentElement AgentElement Feb 4, 2025

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Remove all of these print statements (and other commented out code) as well

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Additionally, I'd be too scared to try to work with this without a handful of tests. The commented-out block constructing the dummy molecule would make a good test.

@jdaymude jdaymude added duplicate This issue or pull request already exists algorithm A new or improved algorithm labels Aug 4, 2025
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jdaymude commented Aug 4, 2025

@devrz45 Is this safe to close as a duplicate/subsumed by #84?

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4 participants