From 476fdc4fea828062fadd1221db24fab75e38f702 Mon Sep 17 00:00:00 2001 From: randyshee Date: Sat, 31 Jan 2026 12:35:03 -0500 Subject: [PATCH] DOCS: readme for jctc --- README.md | 24 ++++++++++++++++++++++-- 1 file changed, 22 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index aaf4949..ea11c92 100644 --- a/README.md +++ b/README.md @@ -8,9 +8,29 @@ ## Overview -FragmentRetro is a fragment-based retrosynthetic method with quadratic complexity, offering a scalable alternative to tree search and [DirectMultiStep](https://github.com/batistagroup/DirectMultiStep/tree/main). The preprint for this work was posted on [arXiv](https://arxiv.org/abs/2509.15409). +This work has been published in [*J. Chem. Theory Comput.*](https://doi.org/10.1021/acs.jctc.5c01632). The preprint for this work was posted on [arXiv](https://arxiv.org/abs/2509.15409). -See our [documentation](./docs/index.md) for installation, stock preprocessing, and usage examples. +FragmentRetro is a fragment-based retrosynthetic method with quadratic complexity, offering a scalable alternative to tree search and [DirectMultiStep](https://github.com/batistagroup/DirectMultiStep/tree/master). + +See our [documentation](https://fragment.batistalab.com/) for installation, stock preprocessing, and usage examples. We also provide a [GUI](./docs/app/) for FragmentRetro. + +## Citing + +If you use FragmentRetro in an academic project, please consider citing our publication in [*J. Chem. Theory Comput.*](https://doi.org/10.1021/acs.jctc.5c01632): + +```tex +@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