Realy cooooooooooooooooool

My eldest son was able to finish the last tournament of the year with a victory. :)

Today's #RDKit blog post is a tutorial/explanation about which atoms are considered as candidates for tetrahedral chirality. greglandrum.github.io/rdkit-blog/p...

5km run at morning

This week's #RDKit blog post, like last week's, looks at creating your own synthon spaces. Last week was BRICS, this week we use some combichem reactions: greglandrum.github.io/rdkit-blog/p...

Use joblib with free-threaded python #memo #diary Python 3.14 was released on 7 October 2025. The new version of python support for free-threaded (No GIL). I asked it about AI and reasonable description shown below. To understand the merit of "No-GIL" Python (officially known as free-threaded…

Suitable investments are required not only AI technology but also data collection technology to promote AI driven drug discovery (IMHO). Because data is new oil.

There is quite a bit of AI skepticism on chemsky, and reasonably so - but it is very interesting to see /another/ chemistry AI startup (Excelsior Sciences) get bigtime funding ($95M): cen.acs.org/physical-che... by @cenmag.bsky.social's Aayushi Pratap #chemchat

The Latest in Automated Analog Generation | Science | AAAS www.science.org/content/blog...

I started my blog post 16 years ago! It's really amazing that I can keep it :)

ourworldindata.org/brief-histor... Worth to read!

Similarity screening with RDKit #RDKit #SimilarityScreener #memo #cheminformatics Similarity based screening is one of the common way to explore SAR rapidly. For example if you got hit compound but lack of human resources for making analogue compounds, catalogue SAR is useful way to expand SAR. Of…

12km jog ✅

This week's #RDKit blog post continues my look at the LOBSTER data set. This one got a bit derailed because I found a bug while working on it. greglandrum.github.io/rdkit-blog/p...

I tried to install Openforld3 to my personal computer with pixi. It succeeded. I canceld the process because size of parameters were too big. So I will try again on HPC env tomorrow.

This week's #RDKit blog post looks at LOBSTER, a nice molecular superposition data set that came out last year. Now that everything's loaded into a database using lwreg, I can start playing with the data in future posts. greglandrum.github.io/rdkit-blog/p...

I got shuffled around different departments with no solution. It is really tough for me...

Install roshambo2 to pixi env #memo #cheminformatics #RDKit Recently I'm using pixi for environment managment. Because it works very fast and can handle not only conda but also pypi in local .pixi env. Today, I tried to install roshambo2 to pixi env. The original article is published from JCIM and…

Era of open science medium.com/@dapscience/...

I know some people have had problems accessing the discord servers we use for the UGMs, so I'm trying an experiment with setting up a Zulip server for the #RDKit. If this works well, we can leave it up as an informal chat/discussion point for the community. rdkit.zulipchat.com/join/ay4ccup...

Science is standing on the shoulders of giants. I respect pior arts of all scientific researches.

Photos from today’s running

I could have a fruitful discussion about AI driven drug discovery last week. And found that main issue for promoting AI driven drug discovery is not changed over 20 years :P It is a nightmare...

Run MD simulation with Openff&Openmm on pixi’s env #cheminformatics #RDKit #pixi #memo My background was organic chemistry but now I'm working as cheminformatitian. So I have lots of experiences of cheminformatics and medicinal chemistry but not many experiences of molecular simulation. But I'm…

Build environment from github repository with pixi #cheminformatics #memo #pixi I could have really fruitful discussions last week at CBI2025 annual meeting. Really appreciate all participants and presenters. I realized that I love open science and I would like to contribute it 🙂 I wrote new…

CBI 2025 annual meeting is finished. I hope every participants enjoyed tutorial of cheminformatics.

Check code availablity on several OS is really hard work. I respect all developers.... It's a really tough work for me.

This week I updated an older #RDKit blog post to show how to use the RDKit in your own C++ projects on Windows. That post now covers Linux, the Mac, and Windows. greglandrum.github.io/rdkit-blog/p...

Mt. Fuji is wearing a white hat

Save the date! Next year's European #RDKit UGM will take place from 16-18 September in Darmstadt, Germany. Pre-registration will open in early 2026.

I enjoyed scientific coding training today!

Try to use new package manager for python #pixi #memo October has arrived, and Japan has become quite cool. It's a great season for running now. By the way, package management is important task for lots of data scientists. Becase they use lots of packages and each packages depend on other…

Photo from today’s my running course.

I am hiring! - looking for a Staff Scientist to co-run my research group with me. Staff Scientist is a senior professional scientist role at EMBL. Please forward to people you might know who could be interested! embl.wd103.myworkdayjobs.com/en-US/EMBL/j...

It seems interesting approach for generating seaquence with backbone of protein and non protein elements information. Is it will be new approach for induced docking? openreview.net/forum?id=8tQ...

I wrote about it in a blog post here: tlint101.github.io/practice-in-... (It is basically the tutorial section, but it counts!)

My first post and I would like to plug my project - pharmacophore-toolkit. I thought others in the #cheminformatics, #molecularmodeling, #drugdiscovery, or the #chemsky #compchem community would find it helpful. github.com/tlint101/pha...

AI is an extremely useful tool, but it consumes vast amounts of energy and impacts the environment. Can we balance technological progress with environmental conservation?

Neurons can communicate via hidden network of nanotubes, study finds | Science | AAAS www.science.org/content/arti...

Now we can use compiled version of mmseq from original repo. github.com/soedinglab/m... I would like to test the perfomance on HPC environment.

Leveraging Structural and Computational Biology for Molecular Glue Discovery | Journal of Medicinal Chemistry pubs.acs.org/doi/10.1021/...

This week's #RDKit blog post shows how to create simple protein--ligand interaction diagrams. I think there's potential to take this a bit further... greglandrum.github.io/rdkit-blog/p...