Greg Landrum

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...

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.

The new #RDKit blog post shows off some reaction drawing tricks.

greglandrum.github.io/rdkit-blog/p...

Coffee and tea are substitutes for each other?!?!?
<sigh> economists...

I forgot to post over the weekend...
The new #RDKit blog post is a short one showing how to get decent 2D renderings for systems with intramolecular hydrogen bonds.
greglandrum.github.io/rdkit-blog/p...

Now that we include new features in the minor releases, the big ones aren't quite so dramatic, but it's still a great feeling to get one out the door.

A screenshot showing that my "rdkit_new" conda environment is running the 2025.09.1 RDKit release

Yay! #RDKit

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...

It actually makes be a bit sad. I still vividly remember when google first appeared and how transformational it was. What do you mean that I no longer have to put "-sex" in every query string on Altavista in order to not drown in porn results for my science query?!?!?

That requires me to either know that I want a pace chart or to do math.
The first couple of hits are all useful for answering the question.

🫠

ecosia isn't terrible

My normal solution is to just not use google for web search any more.
If they insist upon abusing me (and destroying the open web), why should I support them?
I just hadn't updated my search prefs on this computer, so I was surprised by the slop

A screenshot showing the AI Overview result for the google query. "What is the required pace for a 2:10 marathon" The AI-generated answer is egregiously wrong.

It's great to see that the piles of money and enormous amounts of electricity and other resources used to train these models has produced such stunning and useful results. And I'm SUPER glad that google now always shows me this garbage.

It's always great to see a new release of ChEMBL appear!

This week I updated an older #RDKit blog post that demonstrates how to set things up so that you can easily use the RDKit in your own C++ code.
greglandrum.github.io/rdkit-blog/p...

It's hard to believe that we're living in the future when things like this keep happening:
me: "Hey Siri, put onions on the shopping list"
Siri: "Ok, I put bananas on the shopping list"

GitHub - rdkit/UGM_2025: 2025 RDKit UGM 2025 RDKit UGM. Contribute to rdkit/UGM_2025 development by creating an account on GitHub.

Tonight I'm taking the train to Prague for the European edition of the 2025 #RDKit UGM.
I'm really looking forward to meeting a bunch of the community there!
We don't have space for any last-minute in-person registrations, but info on joining the live streams is here:
github.com/rdkit/UGM_20...

This week's #RDKit blog post is a short one looking at the scaling of conformer generation time with the number of threads used.
greglandrum.github.io/rdkit-blog/p...

Today's #RDKit blog post gets into the weeds of how inconsistent information in a common file format is handled by the RDKit.

greglandrum.github.io/rdkit-blog/p...

I happily used Marvin as my primary sketcher for years. Having Linux support was key for me. Only stopped when they recently decided to no longer sell single licenses.

I think that even when you take innovation and experience into account, you're still going to have a giant bulge in the middle for exploration and actually doing the work.

I really like this description

screenshot showing now open pull requests on the main RDKit repository

well, I hope this little glitch is resolved soon.😕

This is the one on the lock screen, and I like the *other* pictures... it's just the birds! :-)

What good is all the investment that Microsoft is making in AI if Windows keeps showing me that damn hummingbird image even though I click the "I don't like this" button EVERY SINGLE TIME it shows up?

(c) the version of Temple of Love on it is different enough from the original to almost be a different song. :-)

I’m on vacation, so I asked an LLM to write this week’s #RDKit blog post.
Here’s how it went

greglandrum.github.io/rdkit-blog/p...

Thanks Geoff!

I like that scheme (though the "partial" seems redundant). I will try to make some time to update the post to use DASH_AM1BCC_CHARGES