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Command Line tools updated

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  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    Generation of MedChem-similar Molecules

    A recent paper on ChemRxiv https://chemrxiv.org/doi/10.26434/chemrxiv-2025-9c1v6 describes ANNalog a transformer-based sequence-to-sequence generative model trained on pairs of...

    https://macinchem.org/2026/04/17/generation-of-medchem-similar-molecules/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    A few upcoming meetings that may be of interest

    Cambridge Cheminformatics Meeting Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries...

    https://macinchem.org/2026/04/15/a-few-upcoming-meetings-that-may-be-of-interest/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    iNMR updated 7.1.1 released

    iNMR is a fantastic app for NMR spectroscopy, it has been around for over 20 years and gets better with every release. It has been compiled for the Apple...

    https://macinchem.org/2026/04/14/inmr-updated-7-1-1-released/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Cambridge Cheminformatics Network Meeting

    Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries *** Quantum Chemistry for Protein-Ligand...
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon

    I've previously written about mlxmolkit in particular for clustering where see a 40-fold improvement in speed. The toolkit has now...

    https://macinchem.org/2026/04/08/mlxmolkit-gpu-accelerated-molecular-toolkit-on-apple-silicon/

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  • Generation of MedChem-similar Molecules
  • A few upcoming meetings that may be of interest
  • iNMR updated 7.1.1 released
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