Skip to content

Macs in Chemistry

A site for chemists using Macs in Chemistry

  • Home
  • Blog
  • Hints and Tutorials
    • Hints and Tutorials
      • Applescript
      • Other Tips
      • Jupyter Notebook
      • Vortex Scripts
  • iBabel
  • Science Apps
  • Reviews
    • Reviews
    • Apple Silicon
    • Software Reviews
      • Reviews
      • Data Analysis Tools
        • Open Source Python Data Science Libraries
      • Spectroscopy
      • Open Source Cheminformatics Toolkits
  • Fortran on a Mac
    • Fortran on a Mac
    • News items

Category: Data Analysis Tools

A listing of data analysis tools

  • Home
  • Blog
  • Data Analysis Tools
  • Page 3
Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog Software Reviews

Looking at TabPFN

6 February 202517 February 2025 chris

TabPFN is a foundation model  trained on around 130,000,000 synthetically generated datasets that mimic “real world” tabular data. These datasets sampled dataset size and number

Read More
Data Analysis Tools Hints and Tutorials Macinchem Blog Science Apps Software Reviews

TabPFN on Apple Silicon

31 January 202531 January 2025 chris

A recent paper published in Nature caught my eye, Accurate predictions on small data with a tabular foundation model by Hollmann et al., Here we present

Read More
Data Analysis Tools Hints and Tutorials Macinchem Blog Science Apps

Alvascience Tools Now Fully Optimized for Apple Silicon

15 January 202515 January 2025 chris

Whilst Apple’s emulation later Rosetta2 that allows X86_64 applications to run on Apple Silicon this is not ideal especially for computationally intensive tasks. The latest

Read More
Data Analysis Tools Hints and Tutorials Science Apps

MolPipeline

22 April 202422 April 2024 chris

This looks very useful for anyone having to process multiple molecules, I particularly like the error processing! The open-source package scikit-learn provides various machine learning

Read More
Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog

TMAP on Apple Silicon

16 April 202422 April 2024 chris

tmap is a very fast visualisation library for large, high-dimensional data sets. It was published in 2020 DOI and the code is available on GitHub

Read More
Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog

A Jupyter Notebook to compare similarity between molecules

11 April 202411 April 2024 chris

I’m sometimes asked for a tool to compare the similarity of a list of molecules with every other molecule in the list. I suspect there

Read More
Data Analysis Tools Macinchem Blog

ReALM: Reference Resolution As Language Modeling

2 April 2024 chris

A new Apple preprint has appeared on Arxiv. https://arxiv.org/pdf/2403.20329.pdf Reference resolution is an important problem, one that is essential to understand and success- fully handle

Read More
Data Analysis Tools Jupyter Notebook Macinchem Blog

Project Jupyter wins Technical Advancement to Enable Open Science Award

23 March 202423 March 2024 chris

Project Jupyter is the winner of the White House OSTP “Technical Advancement to Enable Open Science” category. Open science relies on technical advancements and infrastructures

Read More
Data Analysis Tools Macinchem Blog

Installing local LLM on Apple Silicon

11 December 202311 December 2023 chris

Great video by Alex Ziskind on installing a local large language models on Apple Silicon.

Read More
Data Analysis Tools Macinchem Blog Science Apps

StarDrop for the Cloud released

19 October 202319 October 2023 chris

StarDrop is now available in the cloud via Amazon Web Services (AWS). This means that we’re now able to provide the StarDrop software as a

Read More

Posts pagination

Previous 1 2 3 4 5 Next

  • View post by on Bluesky

    @macinchem.bsky.social 1 day

    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 day

    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/
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    RSC CICAG Chemical Structure Representations Meeting 2026 

    We do have a lot of different molecular file format, from simple line notations like SMILES to cartesian coordinates (.xyz) to .trexio...
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    Avogadro 2.0.0 released

    Avogadro is a free and open source molecular editor and visualization tool. The new release of Avogadro 2, is a major update, and includes major changes, a revised interface,...
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    Looking at mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon

    I've written several posts on the various options for clustering molecules...

    https://macinchem.org/2026/04/03/looking-at-mlxmolkit-gpu-accelerated-molecular-clustering-on-apple-silicon/

Recent Posts

  • Cambridge Cheminformatics Network Meeting
  • mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon
  • RSC CICAG Chemical Structure Representations Meeting 2026 
  • Avogadro 2.0.0 released
  • Looking at mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon
Subscribe to the RSS feed

Also now on Bluesky @macinchem.bsky.social

@macinchem.bsky.social

640 Followers 231 Following 194 Posts

Archives

  • April 2026
  • March 2026
  • February 2026
  • January 2026
  • December 2025
  • November 2025
  • October 2025
  • September 2025
  • August 2025
  • July 2025
  • June 2025
  • May 2025
  • April 2025
  • March 2025
  • February 2025
  • January 2025
  • December 2024
  • November 2024
  • October 2024
  • September 2024
  • August 2024
  • July 2024
  • June 2024
  • May 2024
  • April 2024
  • March 2024
  • February 2024
  • January 2024
  • December 2023
  • November 2023
  • October 2023
  • September 2023
  • July 2023
  • June 2023
  • May 2023
  • April 2023
  • March 2023
  • February 2023

Categories

  • Applescript
  • Data Analysis Tools
  • Fortran on a Mac
  • Hints and Tutorials
  • iBabel
  • Jupyter Notebook
  • Macinchem Blog
  • meetings
  • Other Tips
  • Reviews
  • Science Apps
  • Software Reviews
  • Spectroscopy
  • Uncategorised
  • Vortex Scripts
  • Cambridge Cheminformatics Network Meeting
  • mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon
  • RSC CICAG Chemical Structure Representations Meeting 2026 
  • Avogadro 2.0.0 released
  • Looking at mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon
All Rights Reserved 2026.
Proudly powered by WordPress | Theme: Fairy by Candid Themes.
We use cookies to ensure that we give you the best experience on our website. If you continue to use this site we will assume that you are happy with it.