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Macinchem Blog

Command Line tools updated

6 March 202415 March 2024 chris

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Macinchem Blog

Flang 22 via Homebrew

5 March 20265 March 2026 chris
Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog Vortex Scripts

Using t-SNE and Vortex to provide an interactive visualisation

4 March 20264 March 2026 chris

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  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    Using t-SNE to provide an interactive visualisation

    t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    SpaceLightN

    SpaceLightN is a command line tool from Prof. Rarey (University of Hamburg) for similarity-based virtual screening in large combinatorial fragment spaces. It utilizes well-known fingerprints methods such as the...

    https://macinchem.org/2026/03/02/spacelightn/
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    Apply to lead a strategic research lab dedicated to fundamental artificial intelligence (AI) development. 

    https://macinchem.org/2026/03/02/apply-to-lead-a-strategic-research-lab-dedicated-to-fundamental-artificial-intelligence-ai-development/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    Fortran on a Mac

    I've updated the Fortran on a Mac page https://macinchem.org/fortran-on-a-mac/ Now includes gcc-15.2-mx-bin.tar.gz, gfortran-15.2-mx-bin.tar.gz (gfortran only), updated Jan 2026 (Tahoe — Apple...

    https://macinchem.org/2026/02/28/fortran-on-a-mac-3/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    CHEMBL2ML

    An interesting web app that fetches ChEMBL bioactivity data for a target (via UniProt ID), computes molecular descriptors, and trains a simple predictive model (regression, with an optional classification fallback)....

    https://macinchem.org/2026/02/28/chembl2ml/
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