FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms

Overview

This work has been published in J. Chem. Theory Comput.. The preprint for this work was posted on arXiv.

FragmentRetro is a fragment-based retrosynthetic method with quadratic complexity, offering a scalable alternative to tree search and DirectMultiStep.

See our documentation for installation, stock preprocessing, and usage examples. We also provide a GUI for FragmentRetro.

Citing

If you use FragmentRetro in an academic project, please consider citing our publication in J. Chem. Theory Comput.:

@article{fragmentretro,
    author = {Shee, Yu and Smaldone, Anthony M. and Morgunov, Anton and Kyro, Gregory W. and Batista, Victor S.},
    title = {FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms},
    journal = {Journal of Chemical Theory and Computation},
    volume = {22},
    number = {2},
    pages = {972–-980},
    year = {2026},
    doi = {10.1021/acs.jctc.5c01632},
    url = {https://pubs.acs.org/doi/10.1021/acs.jctc.5c01632},
}

Licenses

All code is licensed under MIT License. The content of the pre-print on arXiv is licensed under CC-BY 4.0.