Open, Reproducible Calculation of Assembly Indices
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arXiv
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| Auteurs principaux: | , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866908447256084480 |
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| author | Vimal, Devansh Parzych, Garrett Smith, Olivia M. Parkar, Devendra Bergen, Sean Daymude, Joshua J. Mathis, Cole |
| author_facet | Vimal, Devansh Parzych, Garrett Smith, Olivia M. Parkar, Devendra Bergen, Sean Daymude, Joshua J. Mathis, Cole |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_08852 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Open, Reproducible Calculation of Assembly Indices Vimal, Devansh Parzych, Garrett Smith, Olivia M. Parkar, Devendra Bergen, Sean Daymude, Joshua J. Mathis, Cole Chemical Physics 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. |
| title | Open, Reproducible Calculation of Assembly Indices |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2507.08852 |