Open-source Cheminformtics Toolkits

18 July 202418 July 2024 chris

I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.

Open Source Cheminformatics Toolkits

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@macinchem.bsky.social 2 days

ChEMBL 37 is out

The latest update of the ChEMBL database is out. There are now nearly 3 million structures, 2 million assays covering over 18,000 targets. One of the big updates has...

https://macinchem.org/2026/05/30/chembl-37-is-out/
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@macinchem.bsky.social 4 days

9th Artificial Intelligence in Chemistry Symposium

When Nathan Brown and I first discussed a proposed Artificial Intelligence in Chemistry meeting a decade ago we were concerned that the event might not...

https://macinchem.org/2026/05/28/9th-artificial-intelligence-in-chemistry-symposium/
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@macinchem.bsky.social 2 weeks

TabPFN-3: Technical Report

I've written about TabPFN previously https://macinchem.org/2025/02/06/looking-at-tabpfn/ and I see a technical report has just been published. https://priorlabs.ai/technical-reports/tabpfn-3 TabPFN is a...

https://macinchem.org/2026/05/18/tabpfn-3-technical-report/
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@macinchem.bsky.social 2 weeks

Building a 3D Pharmacophore Model from PDB Data: A free Python Workflow

https://www.linkedin.com/feed/update/urn:li:activity:7461059877155631105 A fantastic step-by-step breakdown of an...
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@macinchem.bsky.social 3 weeks

September Meetings

If you are coming to the 9th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry meeting in Cambridge 2-4 September 2026. You might also be interested in the Cambridge Cheminformatics...

https://macinchem.org/2026/05/11/september-meetings/

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Open-source Cheminformtics Toolkits

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