Module assembly

Compute assembly indices of molecules.

Example

use assembly_theory::assembly::index;
use assembly_theory::loader::parse_molfile_str;

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

// Compute the molecule's assembly index.
assert_eq!(index(&anthracene), 6);

Enums

ParallelMode

Parallelization strategy for the recursive search phase.

Functions

depth

Compute assembly depth; see Pagel et al. (2024).

index

Compute a molecule’s assembly index using an efficient default strategy.

index_search

Compute a molecule’s assembly index and related information using a top-down recursive algorithm, parameterized by the specified options.

matches

Helper function for index_search; only public for benchmarking.

recurse_index_search

Recursive helper for index_search, only public for benchmarking.