Blog post on trying out Marimo notebook in Quarto blog - jhylin.github.io/Data_in_life...

15th RDKit UGM 2026 2026 RDKit User Group Meeting (in person and online)

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

The deadline for in-person registration for the upcoming ChEMBL UGM is 18th March so please register soon. It would be great to see you there.

#chembl #cheminformatics #chemsky

chembl.blogspot.com/2026/03/seco...

Registration is now open at www.ebi.ac.uk/about/events...

Notes on integrating Python and R in one place using:

rpy2 - jhylin.github.io/Data_in_life...

reticulate - jhylin.github.io/Data_in_life...

The way python and R foster inclusion directly contributes to their success: joyful places to exist, a steady flow of new maintainers, and a delightful collection of niche tools empowered by wildly different expertise coming together

Watch the new python documentary for more on PSF’s work here

Ethics of Artificial Intelligence The Recommendation

www.unesco.org/en/artificia...

ChEMBL 36 is out! 📊 Database Scale 🆕 New Data Sources Src_ID 72 – Chemical Probe data from Scientific Literature NLP and manual extraction from probe-r...

ChEMBL 36 is out!

chembl.blogspot.com/2025/09/chem...

Enhancing Bioassay Annotations in ChEMBL with Artificial Intelligence As the volume and diversity of bioactivity data in ChEMBL continues to grow, ensuring that assay metadata is standardized, interoperable, and machine-readable is critical for effective use in cheminfo...

Check out our new paper available as preprint: chemrxiv.org/engage/chemr...

GitHub - microsoft/presidio: An open-source framework for detecting, redacting, masking, and anonymizing sensitive data (PII) across text, images, and structured data. Supports NLP, pattern matching, ... An open-source framework for detecting, redacting, masking, and anonymizing sensitive data (PII) across text, images, and structured data. Supports NLP, pattern matching, and customizable pipelines...

This looks nice.

Want to work with me on cool stuff? #ukchemjobs #chembl #chemjobs

A white outline of a llama's head, the Ollama logo, is centered against a blue background with a subtle, light blue, bubbly pattern. Around the llama's neck is a thin yellow necklace with two circular pendants. The left pendant is blue with a white 'R' logo, and the right pendant is yellow with a black and yellow Python logo.

ellmer (for #RStats) and chatlas (for #Python) integrate LLMs directly into your code. They also support local LLMs (like #Ollama) so you can run models on your own machine, in case you have sensitive data, a lack of API access, or cost restrictions.

Check out how here! posit.co/blog/setting...

Unleashing 4 million IUPAC names into the wild In support of Egon Willighagen's ' One Million IUPAC Names ' project, we have just released more than 4 million IUPAC names text-mined from...

In support of @egonw.mastodon.social.ap.brid.gy 's 'One Million IUPAC Names' project, we have just released more than 4 million IUPAC names text-mined from patents.

Read more at: chembl.blogspot.com/2025/08/unle...

#chemjobs

#cheminformatics #chembl #surechembl #chemjobs #chempostdocs

PyPI Users Email Phishing Attack - The Python Package Index Blog PyPI Users are receiving emails detailing them to log in to a fake PyPI site.

Always verify the domain is pypi.org before logging in.

Read more: blog.pypi.org/posts/2025-0...

New Practical Cheminformatics Post
patwalters.github.io/Three-Papers...

A white stylized serpent or "S" curve with a circular head and dot for an eye, is centered on a dark blue circle. Behind the circle is a dark blue background with lighter blue vertical lines of varying heights, resembling an audio waveform.

Announcing Orbital for Python! For Scikit-learn users, this tool transforms your ML pipelines into SQL queries, letting predictions run directly in your database without a #Python environment.

Learn more: posit.co/blog/introdu...

We would very much appreciate people taking the time to fill our impact survey. This helps makes the case for support for our resources. Survey closes on July 16th.

The ChEMBL-og: Support ChEMBL - EMBL-EBI user survey! chembl.blogspot.com/2025/06/supp...

Introducing: the marimo-quarto plugin! We made a new plugin!You can learn more about all of this by checking out these two links:https://github.com/marimo-team/quarto-marimohttps://quarto.org/Repo...

You can now use marimo with quarto from Posit!

With the marimo-quarto plugin you get reactive execution as well as our suite of widget are all available from blogs that want to use it.

For a demo, check our latest YT video:
youtu.be/scuGmtv81S0

Interactive Data Map of Wikipedia Interactive Data Map of Wikipedia. GitHub Gist: instantly share code, notes, and snippets.

But most importantly you can build this yourself using open source tools. A notebook with full end-to-end code is here: gist.github.com/lmcinnes/951...

You can use the same tools and techniques to build a map for your own data.

OPSIN's new home is at EMBL-EBI We are delighted to announce that the OPSIN web app has become a member of the Chemical Biology Services here at EMBL-EBI and can be acces...

In collaboration with Dr Daniel Lowe, we are delighted to announce that the new home of the OPSIN web service is at EMBL-EBI. This well-known service converts systematic IUPAC names to structure.

Read more on our post: chembl.blogspot.com/2025/05/opsi...

New release of my "Hands-on Introduction to Data Science with Python" textbook!

Contains many text edits and figure updates. For instance, in the sections on Clustering and Machine Learning.

All fully #opensource and #openaccess. Figures are #CCBY.

--> florian-huber.github.io/data_science...

Do you mean ~1.547 “mg”/L? (rather than g/L…)

Glad it's at least somewhat useful :)

I seem to be working in reverse lately... where project ideas are only more fully formed after having partially worked on it.

Here's the expanded CYP-ADRs dataset on adverse drug reactions for cytochrome P450 substrates (drugs) with ideas behind this work.

Dataset: github.com/jhylin/Adver...

Ideas: jhylin.github.io/Data_in_life...

#prescription_drugs #cytochromep450 #adverse_reactions #cheminformatics

Release 0.6.15 · astral-sh/uv Release Notes This release includes preliminary support for the pylock.toml file format, as standardized in PEP 751. pylock.toml is an alternative resolution output format intended to replace requi...

🎉 Yeah, uv 0.6.15 supports PEP751, pylock.toml with
• uv export -o pylock.toml
• uv pip compile -o pylock.toml -r requirements.in
• uv pip sync pylock.toml
• uv pip install -r pylock.toml
github.com/astral-sh/uv...
#Python