From 2d35f10e18391583a99e1d7acb80cc83a0fa4586 Mon Sep 17 00:00:00 2001 From: Jackson Burns <33505528+JacksonBurns@users.noreply.github.com> Date: Mon, 2 Dec 2024 11:22:45 -0500 Subject: [PATCH] Add `MoleculeResolver` to README examples See https://github.com/JacksonBurns/py2opsin/issues/25 - only merge this if this PR is merged: https://github.com/MoleculeResolver/molecule-resolver/pull/22 --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 522386f..bc9c186 100644 --- a/README.md +++ b/README.md @@ -82,6 +82,7 @@ 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). + - [MoleculeResolver](https://github.com/MoleculeResolver/molecule-resolver) wraps `py2opsin` and a number of other resolvers to validate chemical datasets. ## Online Documentation [Click here to read the documentation](https://JacksonBurns.github.io/py2opsin/)