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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

Mole2D molecule drawing package

Mole2D is a lightweight molecule drawing package written in Python and PyQt6. All code is on GitHub https://github.com/sfmlab/mole2d and it requires RDKit and PyQt6.. PubChem lookup...

https://macinchem.org/2026/03/31/mole2d-molecule-drawing-package/
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@macinchem.bsky.social 5 days

RDKit Updated

An update to RDKit has been released 2026_03_1 (Q1 2026). Highlights A significant number of known SMILES canonicalization problems were resolved. It's now possible to provide your own matching...
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@macinchem.bsky.social 6 days

RSC CICAG Chemical Structure Representations Meeting 2026
Burlington House, London, UK
Wednesday 8th April
registrations.hg3conferences.co.uk/hg3/frontend...
Fabulous line up of speakers.
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@macinchem.bsky.social 7 days

Uniprot ID to target name and bio activities

Sometimes target identification studies can just turn up a list of Uniprot IDs, whilst there are a number of places you can go to find out more information I...
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@macinchem.bsky.social 1 week

WWDC26

Apple have announced that WWDC26 will take place on June 8-12, 2026. You can follow on the Apple Developer app, Apple website, and YouTube channel....