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 1 day

mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon

Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no...

https://macinchem.org/2026/03/11/mlxmolkit-gpu-accelerated-molecular-clustering-on-apple-silicon/
View post by on Bluesky

@macinchem.bsky.social 2 days

Molecular Docking with Open Access Software

In 2020 as a result of lockdown I was asked to help create a course for MRes students as an introduction to computer-aided drug design. [DOI] This work lead...
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@macinchem.bsky.social 2 days

RSC CICAG Chemical Structure Representation

AI/ML have reignited our thoughts on how we represent chemical structures and so it is very timely that we have a conference on Structural Representation. Registration...
View post by on Bluesky

@macinchem.bsky.social 3 days

MOE now runs on macOS Tahoe!

Just got this message. We're happy to announce the release of macOS-native MOE 2024.0604 for macOS Tahoe, also compatible with Big Sur and later versions (minimum version 11.5). The...

https://macinchem.org/2026/03/09/moe-now-runs-on-macos-tahoe/
View post by on Bluesky

@macinchem.bsky.social 6 days

I'm in London for the RSC BMCS committee meeting. Looking around Burlington House I'm reminded what a great venue this is for scientific meetings. The next one I'll be at is Analyticode 2006 on 16 March 2026 www.rsc.org/events/detai.... Still time to register.

Open-source Cheminformtics Toolkits

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