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
  • Home
  • 2024
  • March
  • 6
  • Command Line tools updated
Macinchem Blog

Command Line tools updated

6 March 202415 March 2024 chris

Related Posts

Hints and Tutorials Jupyter Notebook Macinchem Blog Science Apps

An Updated Jupyter Notebook for docking

15 October 202615 October 2026 chris
Data Analysis Tools Macinchem Blog Other Tips

Icms2yield AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification

13 October 202613 October 2026 chris

Post navigation

Previous: CMD + V for chemistry: Image to chemical structure conversion directly done in the clipboard
Next: RoseTTAFold All-Atom is published

  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    Icms2yield AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification

    https://macinchem.org/2026/10/13/icms2yield-ai-predicted-full-spectrum-uv-correction-factors-an-analyte-standard-free-framework-for-reaction-yield-quantification/
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    Compound Lookup Extensions

    I just noticed that the Compound Lookup extensions have been downloaded over 100 times (Safari + Chrome) and I've received some positive feedback.. I'm delighted that such a niche...

    https://macinchem.org/2026/10/11/compound-lookup-extensions/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    Building QupKake on Apple Silicon (macOS arm64)

    QupKake predicts micro-pKa values with GFN2-xTB plus graph neural networks. Its README targets Linux. On an Apple Silicon Mac the obvious routes all fail: The...

    https://macinchem.org/2026/10/10/building-qupkake-on-apple-silicon-macos-arm64/
  • View post by on Bluesky

    @macinchem.bsky.social 7 days

    A collection of Python scripts for PyMOL

    Jeremy Tame recently mentioned a python script to produce clickable Ramachandran plots, code is available on GitHub https://github.com/JezTame/pymol-rama His website also...
  • View post by on Bluesky

    @macinchem.bsky.social 7 days

    The latest session in the BMCS Hot Topics online meeting is entitled "AI in Drug Discovery" and has a fantastic lineup of speakers. Registration is open cambridgemedchemconsulting.com/2026/10/09/a...
Last updated 10 minutes ago

Recent Posts

  • An Updated Jupyter Notebook for docking
  • Icms2yield AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification
  • Compound Lookup Extensions
  • Building QupKake on Apple Silicon (macOS arm64)
  • A collection of Python scripts for PyMOL
Subscribe to the RSS feed

Also now on Bluesky @macinchem.bsky.social

@macinchem.bsky.social

658 Followers 234 Following 256 Posts

Last updated 10 minutes ago

Archives

  • October 2026
  • September 2026
  • August 2026
  • July 2026
  • June 2026
  • May 2026
  • 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
  • Extensions
  • Fortran on a Mac
  • Hints and Tutorials
  • iBabel
  • Jupyter Notebook
  • Macinchem Blog
  • meetings
  • Other Tips
  • Reviews
  • Science Apps
  • Software Reviews
  • Spectroscopy
  • Uncategorised
  • Vortex Scripts
  • An Updated Jupyter Notebook for docking
  • Icms2yield AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification
  • Compound Lookup Extensions
  • Building QupKake on Apple Silicon (macOS arm64)
  • A collection of Python scripts for PyMOL
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.