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Macinchem Blog

Command Line tools updated

6 March 202415 March 2024 chris

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Macinchem Blog

PDB reaches a quarter of a million structures

12 March 202612 March 2026 chris
Hints and Tutorials Macinchem Blog

mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon

11 March 202611 March 2026 chris

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  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    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 3 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...
  • View post by on Bluesky

    @macinchem.bsky.social 4 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 4 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 1 week

    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.
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Recent Posts

  • PDB reaches a quarter of a million structures
  • mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon
  • Molecular Docking with Open Access Software
  • RSC CICAG Chemical Structure Representation
  • MOE now runs on macOS Tahoe!
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