Roche is hiring a small-molecule computer-aided drug design researcher in Basel, Switzerland. Go for it! #rdkit #compchem #chemsky www.linkedin.com/jobs/view/42...

I found a new Python tool for chemists. *clusttraj* is a Python tool for clustering molecular simulation data and correcting RMSD overestimation by optimizing atom matching. arxiv.org/abs/2504.14978 #compchem #chemsky

📢 PhD offer in my group: “Active learning to accelerate discovery of multi-variate MOFs” — I'm very excited about this new project, #compchem with a strong collaboration with experimental group of Christian Serre / IMAP #chemsky 🔗 www.coudert.name/tmp/PhD_posi...

Which team are you on? Vim with tons of plugins or emacs, or IDE?

This is my second blog post this year! We wanted random art on our walls daily, so we built privacy-focused e-ink picture frames powered by ESP32. Everything is local; no internet. charnley.github.io/blog/2025/04... #eink #esp32 #homeassistant #ai

@janhjensen.bsky.social @andersx.bsky.social I see you there?

My experience working remotely (I am lucky to be able to do that occasionally) made me re-evaluate my setup when traveling. Here are some notes on my setup. charnley.github.io/blog/2025/02... #remotework #digitalnomad #travel

something is not right here.. truly wtf sticker pack of the day 😂👇

Cheminformatics job @chemjobber.bsky.social roche.wd3.myworkdayjobs.com/roche-ext/jo... #compchem #cheminfo #chemsky

Today I'll give a talk at AstraZeneca in Gothenburg entitled Computational discovery of new molecules* (*that can actually be made) Here are the slides #compchem www.dropbox.com/scl/fi/tpv7b...

Associate Professor or DTU Tenure Track Assistant Professor in Chemistry - DTU Chemistry 🇩🇰 efzu.fa.em2.oraclecloud.com/hcmUI/Candid... #compchem Candidates working within automatization, .... and application of ML in chemistry are particularly encouraged to apply.

hi #chemsky #chemistry world! Is there an online (open?) databases with chemical clearance data, like CLint? Plz boots

Interesting points. Never actually seen distribution heatmaps as alternative to boxplots before #compchem

Linux isn't magic, it's sudo science. 🐧🐧🐧

If you are in the Boston area this April, I recommend visiting RDKit North American UGM/Cheminformatics Meeting on April 10th bagimcommunications.blogspot.com/2025/01/rdki... #ChemSky #cheminfomatics #compchem

New preprint from my group: Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups doi.org/10.26434/che... #compchem

I was asked to improve my documentation for my rmsd Python package, which sent me down a rabbit hole. I ended up finding an improvement to the way the package is doing Inertia alignment of the molecule and finding pretty ways in matplotlib to illustrate the concepts github.com/charnley/rmsd #chemsky

If you're looking for a (fully funded) PhD position in #ml / #ai methodology (with plenty of opportunities to apply it) at the intersection of #chemistry and #biology, don't forget to apply before the end of the year. www.wur.nl/en/vacancy/p...

Are you a Master’s student or recent graduate interested in machine learning for drug discovery? Join our Data Science team at Novartis for a 6-month internship to work on molecular property prediction and uncertainty quantification. www.novartis.com/careers/care... #chemsky #chemistry #compchem

We are hiring (resharing appreciated)! Given recent successful grant applications (I got my SNSF Starting Grant 🚀), we are extending the LIAC team with multiple openings (PhD/postdoc) for 2025. Apply now (deadline: December 20th) by filling in this form: forms.fillout.com/t/eq5ADAw3kkus. #ChemSky

Save the date: I'm happy to announce that the 2025 RDKit UGM will take place in Prague, Czechia from 10-12 September. The organizers are Martin Šícho and Daniel Svozil from the University of Chemistry and Technology in Prague. Registration details will follow early next year.

I finally got the time to clean up `qml`, and translated it to the new pip package `qmllib`, working with numpy2.0 with consistent argument and function naming github.com/qmlcode/qmllib