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Hints and Tutorials Macinchem Blog

An interesting Cheminformatics blog

22 November 202322 November 2023 chris

Just stumbled across this blog on cheminformatics, machine learning (ML) and data science projects in drug discovery. Lots of useful code!

Data in Life

https://jhylin.github.io/Data_in_life_blog/

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Jupyter Notebook Macinchem Blog Science Apps

Generation of MedChem-similar Molecules

17 April 202617 April 2026 chris
Macinchem Blog meetings

A few upcoming meetings that may be of interest

15 April 202615 April 2026 chris

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  • View post by on Bluesky

    @macinchem.bsky.social 1 day

    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 3 days

    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 4 days

    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 1 week

    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 1 week

    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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  • A few upcoming meetings that may be of interest
  • iNMR updated 7.1.1 released
  • Cambridge Cheminformatics Network Meeting
  • mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon
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