JavaScript #RDKit 2026.3.6 is published! Going forward, we'll publish a new release automatically. rdkitjs.com still needs to be transferred; until then, you can use rdkit.github.io/rdkit-js/. If things break, please let me know by opening an issue. #chemsky #compchemsky #Cheminformatics

Free registration for the 2026 #RDKit UGM (both in-person and online attendance) is now open: www.eventbrite.com/e/1985889262...

15th RDKit UGM 2026

2026 RDKit User Group Meeting (in person and online)

eventbrite.com

www.linkedin.com/pulse/more-t... #rdkit #compchem #cheminfo @chemjobber.bsky.social

More Than Just AI: Shape the Future of Small Molecule Drug Discovery Across Europe and the US!

If you are looking for an opportunity where your machine learning expertise serves a profound, life-saving purpose, this is far from just another AI tech job. We are currently hiring passionate ML Sci...

linkedin.com

I wrote a blog post about tutorials-as-code for internal tools: generating walkthrough videos with browser automation and text-to-speech. Using Playwright and Piper TTS. charnley.github.io/blog/2026/02... @playwright.dev @home-assistant.io #programming #automation #opensource

When taking notes. You already have an editor open. You already write Markdown. If true, I have such a good blogpost for you. Not niche at all! Last year I changed my note-taking setup, using the terminal. Both privately and at work #notes #zettelkasten #neovim charnley.github.io/blog/2026/01...

Cheminformatics job, based in Montreal/Quebec #compchem #rdkit www.linkedin.com/jobs/view/43...

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?

Greg Landrum@greglandrum.bsky.social · 2y ago

Pre-registration for the 2025 #RDKit UGM, to be held from 10-12 September in Prague, is now open! The link is below. Note that registration is a two-step process this year; there's more information in the form itself. forms.gle/pu7ELeUwARFQ...

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

Library Enhancement, Data and Cheminformatics Scientist

Roche fosters diversity, equity and inclusion, representing the communities we serve. When dealing with healthcare on a global scale, diversity is an essential ingredient to success. We believe that i...

roche.wd3.myworkdayjobs.com

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

Data Visualization Society@datavizsociety.bsky.social · 2y ago

📊 As a follow-up to one of Nightingale’s most-read articles, Nick Desbarats revisits the lively debates and thoughtful critiques it inspired, unpacking what they reveal about the role of box plots in data visualization. nightingaledvs.com/i-stopped-us...

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...

PhD student - Machine learning in bio- and cheminformatics

wur.nl

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

GitHub - qmlcode/qmllib: Quantum machine learning (QML) Core Fortran Functions

Quantum machine learning (QML) Core Fortran Functions - qmlcode/qmllib

github.com