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@macinchem.bsky.social 2 days

Avogadro 2.0.0 released

Avogadro is a free and open source molecular editor and visualization tool. The new release of Avogadro 2, is a major update, and includes major changes, a revised interface,...
View post by on Bluesky

@macinchem.bsky.social 3 days

Looking at mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon

I've written several posts on the various options for clustering molecules...

https://macinchem.org/2026/04/03/looking-at-mlxmolkit-gpu-accelerated-molecular-clustering-on-apple-silicon/
View post by on Bluesky

@macinchem.bsky.social 6 days

RSC CICAG Chemical Structure Representations Meeting 2026

I've just signed up for the meeting, hope to see you there at Burlington House, London, UK Wednesday 8th April 2026 A one-day conference...

https://macinchem.org/2026/04/01/rsc-cicag-chemical-structure-representations-meeting-2026-2/
View post by on Bluesky

@macinchem.bsky.social 7 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/
View post by on Bluesky

@macinchem.bsky.social 1 week

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...

Last updated 10 minutes ago

Command Line tools updated

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RSC CICAG Chemical Structure Representations Meeting 2026

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