装配指数的开放、可重复计算
化学物理
2025-07-15 v1
摘要
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, (iii) Python bindings and RDKit-compatible data loaders to support integration with existing computational pipelines.
引用
@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}
}
备注
8 pages, 2 figures, 1 table