Module assembly

Compute assembly indices of molecules.

Example

// Read a molecule data file
let molfile = fs::read_to_string(path)?;
let benzene = loader::parse_molfile_str(&molfile).expect("Cannot parse molfile.");

// Compute assembly index of benzene
assert_eq!(assembly::index(&benzene), 3);

Enums

Bound

Enum to represent the different bounds available during the computation of molecular assembly indices. Bounds are used by index_search() to speed up assembly index computations.

Functions

index

Computes the assembly index of a molecule using an effecient bounding strategy

index_search

Computes information related to the assembly index of a molecule using the provided bounds.

naive_assembly_depth

naive_index_search

Calculates the assembly index of a molecule without using any bounding strategy or parallelization. This function is very inefficient and should only be used as a performance benchmark against other strategies.

serial_index_search

Like index_search, but no parallelism is used.