Greg Landrum

Greg Landrum

@dr_greg_landrum@mastodon.social

Cheminformatician, developer, climber, runner, hiker, cook

May 5, 2025

13 Posts 97 Following 266 Followers

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Hi. I'm a scientist and programmer based in Basel, Switzerland. I'm a long-time advocate of

and and am the primary developer of the .

Today's

blog post shows a way to store partial charges in SD files. We really should stop using mol2 files.

https://greglandrum.github.io/rdkit-blog/posts/2025-07-24-writing-partial-charges-to-sd-files.html

Today's

blog post is a heartfelt plea for clearer communication.

https://greglandrum.github.io/rdkit-blog/posts/2025-07-17-naming-similarity-metrics.html

End of the list

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