From 1139d45f8e0940c416c34fd96c66880f4cebda51 Mon Sep 17 00:00:00 2001 From: Jackson Burns <33505528+JacksonBurns@users.noreply.github.com> Date: Wed, 14 Aug 2024 08:58:34 -0400 Subject: [PATCH] add a new example of `py2opsin` usage --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 398ed78..522386f 100644 --- a/README.md +++ b/README.md @@ -81,6 +81,7 @@ smiles_strings = py2opsin(compound_list) ## Examples - Jeremy Monat's ([@bertiewooster](https://github.com/bertiewooster)) fantastic [blog post](https://bertiewooster.github.io/2023/03/10/Revisiting-a-Classic-Cheminformatics-Paper-The-Wiener-Index.html) using `py2opsin` to help explore the Wiener Index by enabling translation from IUPAC names into molecules directly from the original paper. + - "Holistic chemical evaluation reveals pitfalls in reaction prediction models" by Gil et al. on [arXiv](https://arxiv.org/abs/2312.09004) uses `py2opsin` to help translate a large dataset, see their [code on GitHub](https://github.com/schwallergroup/choriso/blob/baa87aeb61aab170f3100596c070fcc046291455/notebooks/07_dictionnary_creation.ipynb). ## Online Documentation [Click here to read the documentation](https://JacksonBurns.github.io/py2opsin/)