assembly-theory

assembly-theory is an open-source, high-performance library for computing assembly indices of molecular structures (see, e.g., Sharma et al., 2023; Walker et al., 2024). This crate is specific to the Rust library; see the GitHub repository for ways to use assembly-theory as a standalone executable or as a Python package.

Usage

Install the crate as usual:

cargo add assembly-theory

Load a molecule from a .mol file and calculate its assembly index:

use assembly_theory::{
    assembly::index,
    loader::parse_molfile_str
};

// Load a molecule from a `.mol` file.
let path = PathBuf::from(format!("anthracene.mol"));
let molfile = fs::read_to_string(path)?;
let anthracene = parse_molfile_str(&molfile).expect("Parsing failure.");

// Compute the molecule's assembly index using an efficient default algorithm.
assert_eq!(index(&anthracene), 6);

See the documentation for a complete list of functions and usage exmaples.

Citation

If you use this crate in your own scientific work, please consider citing us:

Coming soon!

License

assembly-theory is licensed under the Apache License, Version 2.0 or the MIT License, at your option.

Unless you explicitly state otherwise, any contribution you intentionally submit for inclusion in this repository (as defined by Apache-2.0) shall be dual-licensed as above, without any additional terms or conditions.