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Macinchem Blog

Command Line tools updated

6 March 202415 March 2024 chris

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AlvaSketcher

12 September 202612 September 2026 chris
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dock-postprocess

7 September 20267 September 2026 chris

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  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    AlvaSketcher

    There a number of chemical drawing packages around that range from lightweight apps for providing structure input to database searches to large fully features packages designed to provide publication...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    dock-postprocess

    This looks very useful. dock-postprocess is an open-source structure-based drug design toolkit for standardizing docking results and carrying them through restrained OpenMM minimization, pose QC, protein-ligand...

    https://macinchem.org/2026/09/07/dock-postprocess/
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    Updated Mac mini and Mac Studio

    Apple have announced new Mac mini and Mac Studio machines. Mac mini has either M5 Pro chip or M6 chip M5 Pro 15‑core CPU with 5 super cores and 10 performance...

    https://macinchem.org/2026/08/26/updated-mac-mini-and-mac-studio/
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    Installing the OpenADMET PXR anvil prediction

    I had a couple of issues installing the PXR model from OpenAMET on my Apple Silicon Mac (https://huggingface.co/openadmet/pxr-chemeleon-baseline) so I thought I'd...

    https://macinchem.org/2026/08/25/installing-the-openadmet-pxr-anvil-prediction/
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    mlxmolkit updated

    mlxmolkit is a GPU-accelerated molecular toolkit on Apple Silicon, it is a port of nvMolKit that uses Cuda. There are now three pipelines Molecular Clustering — Morgan FP → Tanimoto...

    https://macinchem.org/2026/08/25/mlxmolkit-updated/

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  • Installing the OpenADMET PXR anvil prediction
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