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
Check out our new paper available as preprint: chemrxiv.org/engage/chemr...
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...
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
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...
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
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.
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
🎉 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
Over on LinkedIn, I am polling people on whether they are interested in attending a ChEMBL UGM in person or remote. Leave a message here or follow the link if interested. (Stupid LI, you need to view desktop version of this site if on phone):
www.linkedin.com/posts/noel-o...
Diagram showing how to use the string method `translate` to remove punctuation from a string. You can remove punctuation from a string in Python with ease. Instead of using the method `replace` repeatedly to remove one punctuation character at a time, you can use the method `translate`. The method `translate` expects a “translation table”, but `maketrans` builds it for us. The string method translate expects a “translation table”, which we build with the auxiliary class method maketrans. The third argument is a string of characters we want to delete. Full code: import string s = "Hello, world!" print(s.translate(str.maketrans("", "", string.punctuation))) # Hello world
Don't use the method `replace` to remove punctuation from a Python string.
Instead, use the method `translate`.
This is much more efficient and more general.
The method `translate` expects a “translation table” in a specific format, but `maketrans` builds it for us.
