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Cédric Bouysset

@cedric.bouysset.net

152 followers 160 following 13 posts

Cheminformatics, Open-source software, Machine-learning 🤖 Developer of ProLIF and mols2grid 🐱‍💻 Bass and video games 🎸🎮 Oxford, UK

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Cédric Bouysset @cedric.bouysset.net · 13/02/2026

So the AI agent that tried to publicly shame one of the matplotlib maintainers for closing his PR happens to also open PRs in rdkit, openbabel, pyscf, and other compchem libraries... Oh dear

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Cédric Bouysset @cedric.bouysset.net · 21/12/2025

Mols2grid 2.2.0 is out with full Marimo support 🎅 Huge thanks to @n283t.bsky.social for the contribution! See this for an example linking mols2grid selections with marimo's UI table: github.com/cbouy/mols2g... N283T: x.com/tbsng_ktkm0923

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Cédric Bouysset @cedric.bouysset.net · 18/07/2025

"Celebrities turning 40 this week"

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Cédric Bouysset @cedric.bouysset.net · 21/05/2025

- Our study shows that classical docking algorithms, when benchmarked with proper structure preparation, generally outperform current machine learning-based methods in recovering interactions.

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Cédric Bouysset @cedric.bouysset.net · 21/05/2025

We explore a critical aspect often overlooked in recent protein-ligand pose prediction benchmarks: the accurate recapitulation of protein-ligand interactions. While low RMSD and physical plausibility are important, they don’t tell the whole story.

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Cédric Bouysset @cedric.bouysset.net · 18/06/2024

It's annoying that the `declare` command doesn't work like `set` in csh which allows `set var = value`, but with a little bit of dubious trickery:

$var(){ _var=$(echo "$@" | perl -pe 's/(.+?) *= *(.+)/\1=\2/') && declare -g $_var;}$

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