Crate assembly_theory

ORCA (Open Reproducible Computation of Assembly Indices) is a free, open-source, and high-performance library that computes the assembly index of a molecule. It is built with modern CPU architectures and parallelism in mind.

The crown jewel of the ORCA crate is the crate::assembly::index function, which computes the assembly index of a given molecule.

ORCA comes with batteries included. You can quickly get started with a parser for the .mol file spec (crate::loader::parse_molfile_str) and an associated graph-theoretic representation of a molecule (crate::molecule::Molecule), as described in assembly index literature.

ORCA can also be used as a python library or as a standalone command-line tool

Example

use assembly_theory::*;
// 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);

Modules

assembly

Compute assembly indices of molecules.

loader

Parse molecule files in the .mol file format.

molecule

Graph-theoretic description of a molecule.

python

Expose functionality to python library using pyo3.