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Month: April 2023

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Hints and Tutorials Macinchem Blog Other Tips

Codon a high-performance Python compiler

7 April 20237 April 2023 chris

Codon is a high-performance Python compiler that compiles Python code to native machine code without any runtime overhead. Typical speedups over Python are on the

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Hints and Tutorials Other Tips Science Apps

Cheminformatics on a Mac

6 April 20236 April 2023 chris

There have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I’ve decided to

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Hints and Tutorials Jupyter Notebook

Using the Python 3 library FPsim2 for similarity searches

6 April 20236 April 2023 chris

FPsim2 is a new tool for fast similarity search on big compound datasets (>100 million) being developed at ChEMBL. It was developed as a Python3 library

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Macinchem Blog

AutoCAD and Maya updated to support Apple Silicon

2 April 202311 April 2023 chris

In a blog post Autodesk announced an update to AutoCAD with support for Apple Silicon https://blogs.autodesk.com/autocad/autocad-2024-mac/ >For the first time, AutoCAD for Mac 2024 and

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Download multiple PDB files using a Jupyter notebook

1 April 202322 January 2024 chris

The RCSB Protein Data Bank is an absolutely invaluable resource that provides archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps scientists

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    @macinchem.bsky.social 2 days

    Clustering

    Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that once clustered you can...

    https://macinchem.org/2026/10/01/clustering/
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    Google Chrome Extension

    This a Google Chrome Extension, it allows you so select a drug name in a web page (for example), right-click and from the dropdown menu there is the option...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    This a Safari Extension, it allows you so select a drug name in a web page and view the structure macinchem.org/2026/09/29/s...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    AlvaSketcher has been updated to include R-group support macinchem.org/2026/09/12/a...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    mlxmolkit updated

    mlxmolkit is a GPU-accelerated molecular toolkit using MLX on Apple Silicon, it is a port of nvMolKit that uses Cuda. It now includes AreaWhat it doesEntry pointConformersDrop-in for RDKit EmbedMolecules:...

    https://macinchem.org/2026/09/23/mlxmolkit-updated-2/
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