Jimmy 🇩🇰 🇨🇭

@chemjobber.bsky.social

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...

Looks like a jumping course

It is perfect timing, as I will write a paper with some non-code colleagues and was looking for a local alternative to Overleaf. Thanks for the tip!

Does it use latex like math syntax? Or did you have problems working with people who would need to figure out a new way of writing math? Is there a pstricks alternative for typst? Looks cool with the local instant i could setup in my company

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

In the center: "ML-guided exploration of chemical & synthesis space". Around it, three axes of work: "High-throughput synthesis & analysis", "Data analysis, curation & storage", "Bayesian model".

📢 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?

Did you have the chance to play with it yet?

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 😂👇

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...

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

Picture of title slide

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.

Another one @andersx.bsky.social?

hi #chemsky #chemistry world!

Is there an online (open?) databases with chemical clearance data, like CLint?

Plz boots

Yep, interestingly, he does not mention those : )

Those are strip plots, not distribution heat maps. Of course, I read all your papers! 😅

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

I was using uxterm forvever, until I had to use a Mac for work. Now alacritty.

Simple tutorials like these are gold for new users. And for me when asked how-to! Danke

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

It does. It's 10K chf

10k... I missed out! Should have started years ago. Who is willing to pay for that?

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

@andersx.bsky.social vil du tilbage til academia?

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

Inertia vectors

Aligned molecules

Atom descriptors

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