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jimmykromann.bsky.social
Data Scientist in Pharma. I want to read and post about Cheminformatics, Quantum Chemistry, and Machine Learning. https://github.com/charnley
20 posts 81 followers 106 following
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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

submitted 5 days ago • 0 comments

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

submitted 9 days ago • 20 comments

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

submitted 9 days ago • 0 comments

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...

submitted 16 days ago • 1 comment

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.

submitted 18 days ago • 1 comment

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

submitted 29 days ago • 0 comments

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

submitted 30 days ago • 2 comments

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

submitted 41 days ago • 16 comments

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

submitted 42 days ago • 0 comments

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

submitted 43 days ago • 0 comments

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

submitted 50 days ago • 0 comments

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...

submitted 74 days ago • 1 comment

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

submitted 77 days ago • 0 comments

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

submitted 88 days ago • 6 comments

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.

submitted 129 days ago • 0 comments

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

submitted 103 days ago • 2 comments