Jimmy 🇩🇰 🇨🇭
@jimmykromann.bsky.social
Data Scientist in Pharma. I want to read and post about Cheminformatics, Quantum Chemistry, and Machine Learning.
https://github.com/charnley
https://github.com/charnley
Pinned
Jimmy 🇩🇰 🇨🇭
@jimmykromann.bsky.social
· Jan 9
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
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...
Roche hiring Scientist in Small Molecule Computer-Aided Drug Design (CADD) in Basel, Basel, Switzerland | LinkedIn
Posted 12:44:22 PM. At Roche you can show up as yourself, embraced for the unique qualities you bring. Our culture…See this and similar jobs on LinkedIn.
www.linkedin.com
July 5, 2025 at 4:47 PM
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
arxiv.org
April 27, 2025 at 10:11 AM
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
Reposted by Jimmy 🇩🇰 🇨🇭
📢 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...
🔗 www.coudert.name/tmp/PhD_posi...
April 7, 2025 at 8:48 AM
📢 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...
🔗 www.coudert.name/tmp/PhD_posi...
Reposted by Jimmy 🇩🇰 🇨🇭
Which team are you on? Vim with tons of plugins or emacs, or IDE?
April 2, 2025 at 8:53 AM
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
charnley.github.io/blog/2025/04...
#eink #esp32 #homeassistant #ai
Building Your Own AI & E-Ink Powered Art Gallery: A Local DIY Guide
This blog will contain technical write-ups with very varying contents. We will try to use tags/category as much as possible to avoid mixing everything up. Usually content is about some github project ...
charnley.github.io
April 2, 2025 at 6:11 PM
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
charnley.github.io/blog/2025/04...
#eink #esp32 #homeassistant #ai
@janhjensen.bsky.social @andersx.bsky.social I see you there?
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...
Note that registration is a two-step process this year; there's more information in the form itself.
forms.gle/pu7ELeUwARFQ...
RDKit UGM 2025 Pre-Registration Form
Thank you for your interest in attending the RDKit UGM in Prague, which is taking place 10-12 September 2025. Due to more limited capacity this year and some organizational problems experienced last y...
forms.gle
March 14, 2025 at 7:44 PM
@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
Laptop Setup for Travel and Programming (#DigitalNomad)
Are you looking for a traveling office, working abroad, and digital nomad setup? As a weekend digital nomad, I have some recommendations for you.
charnley.github.io
February 23, 2025 at 4:06 PM
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
Reposted by Jimmy 🇩🇰 🇨🇭
something is not right here.. truly wtf sticker pack of the day 😂👇
February 19, 2025 at 9:27 PM
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
February 19, 2025 at 7:56 AM
Cheminformatics job @chemjobber.bsky.social roche.wd3.myworkdayjobs.com/roche-ext/jo... #compchem #cheminfo #chemsky
Reposted by Jimmy 🇩🇰 🇨🇭
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...
Computational discovery of new molecules*
(*that can actually be made)
Here are the slides #compchem
www.dropbox.com/scl/fi/tpv7b...
February 12, 2025 at 8:56 AM
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...
Computational discovery of new molecules*
(*that can actually be made)
Here are the slides #compchem
www.dropbox.com/scl/fi/tpv7b...
Reposted by Jimmy 🇩🇰 🇨🇭
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.
Candidates working within automatization, .... and application of ML in chemistry are particularly encouraged to apply.
Associate Professor or DTU Tenure Track Assistant Professor in Chemistry - DTU Chemistry
The Technical University of Denmark (DTU) offers the opportunity to build a research group in advanced and applied chemistry at an internationally esteemed department with an excellent infrastructure.
efzu.fa.em2.oraclecloud.com
February 10, 2025 at 7:30 AM
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.
Candidates working within automatization, .... and application of ML in chemistry are particularly encouraged to apply.
Reposted by Jimmy 🇩🇰 🇨🇭
hi #chemsky #chemistry world!
Is there an online (open?) databases with chemical clearance data, like CLint?
Plz boots
Is there an online (open?) databases with chemical clearance data, like CLint?
Plz boots
January 30, 2025 at 1:45 PM
hi #chemsky #chemistry world!
Is there an online (open?) databases with chemical clearance data, like CLint?
Plz boots
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
📊 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...
nightingaledvs.com/i-stopped-us...
I Stopped Using Box Plots: The Aftermath - Nightingale
Explore the aftermath of moving away from box plots in data visualization. Discover alternative chart types and a critique of box plot usage.
nightingaledvs.com
January 29, 2025 at 2:53 PM
Interesting points. Never actually seen distribution heatmaps as alternative to boxplots before #compchem
Reposted by Jimmy 🇩🇰 🇨🇭
Linux isn't magic, it's sudo science. 🐧🐧🐧
January 19, 2025 at 12:30 AM
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
RDKit North American UGM/Cheminformatics Meeting
We are pleased to announce we are finally having a North American RDKit UGM Meeting in 2025. The event will be held at the Bristol Myers S...
bagimcommunications.blogspot.com
January 17, 2025 at 2:57 PM
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
Reposted by Jimmy 🇩🇰 🇨🇭
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
January 16, 2025 at 6:31 AM
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
January 9, 2025 at 12:34 PM
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
Reposted by Jimmy 🇩🇰 🇨🇭
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...
www.wur.nl/en/vacancy/p...
PhD student - Machine learning in bio- and cheminformatics
www.wur.nl
December 16, 2024 at 10:31 AM
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...
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
www.novartis.com/careers/care...
#chemsky #chemistry #compchem
December 13, 2024 at 6:04 PM
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
www.novartis.com/careers/care...
#chemsky #chemistry #compchem
Reposted by Jimmy 🇩🇰 🇨🇭
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
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
December 2, 2024 at 10:33 AM
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
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
Reposted by Jimmy 🇩🇰 🇨🇭
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.
The organizers are Martin Šícho and Daniel Svozil from the University of Chemistry and Technology in Prague.
Registration details will follow early next year.
October 22, 2024 at 7:31 AM
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.
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
November 17, 2024 at 12:44 PM
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