We present assembly-theory, a Rust package for computing assembly indices of covalently bonded molecular structures. This is a key complexity measure of assembly theory, a recent theoretical framework quantifying selection across diverse systems, most importantly chemistry. assembly-theory is designed for researchers and practitioners alike, providing (i) extensible, high-performance implementations of assembly index calculation algorithms, (ii) comprehensive benchmarks against which current and future algorithmic improvements can be tested, and (iii) Python bindings and RDKit-compatible data loaders to support integration with existing computational pipelines.
@article{arxiv.2507.08852,
title = {Open, Reproducible Calculation of Assembly Indices},
author = {Devansh Vimal and Garrett Parzych and Olivia M. Smith and Devendra Parkar and Sean Bergen and Joshua J. Daymude and Cole Mathis},
journal= {arXiv preprint arXiv:2507.08852},
year = {2025}
}