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: Other Tips

Other tips or tutorials

  • Home
  • Blog
  • Other Tips
  • Page 4
Data Analysis Tools Other Tips Reviews Science Apps

Stardrop update

25 March 20236 May 2023 chris

StarDrop is an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery.  Virtual Library Enumeration  The Nova module allows

Read More
Hints and Tutorials Other Tips

LaTeX and MathML support in Pages and iBooks Author

13 March 202310 April 2023 chris

The latest version of Pages (version 6.1) and iBooks Author (version 2.0) include support for LaTeX and MathML, this is an interesting addition that will

Read More
Hints and Tutorials Other Tips Vortex Scripts

A workflow for docking/virtual screening 2

11 March 20234 February 2026 chris

In the previous workflow I described docking a set of ligands with known activity into a target protein, in this workflow we will be using a set

Read More
Data Analysis Tools Other Tips

Virtual screening/Docking workflow

11 March 20234 February 2026 chris

Whilst high-throughput screening (HTS) has been the starting point for many successful drug discovery programs the cost of screening, the lack of accessibility of a

Read More
Hints and Tutorials Other Tips

Downloading from PDB using Python

11 March 202312 April 2023 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

Read More
Hints and Tutorials Other Tips Science Apps

ChemDraw Advanced User tips

9 March 202324 May 2023 chris

If you are a regular user of ChemDraw you may be aware of the keyboard shortcuts that enable to quickly enter chemical structures.In fact there

Read More
Applescript Hints and Tutorials Other Tips

Combining PDFs using an Automator Workflow

6 March 202318 May 2023 chris

Today I was sent a license agreement as a 6 page pdf file, I was asked to sign the document and send it back. All

Read More
Hints and Tutorials Other Tips

Preview Tips

6 March 202311 May 2023 chris

PDF seems to have become the standard for online distribution of publications, this is despite many obvious limitations. In particular from the point of view

Read More
Hints and Tutorials Other Tips Vortex Scripts

Options for Clustering large datasets of Molecules

5 March 202310 April 2025 chris

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

Read More
Hints and Tutorials Other Tips

Useful Unix commands

18 February 202321 April 2023 chris

I’m regularly handling very large files containing millions for chemical structures and whilst BBEdit is my usual tool for editing text files in practice it

Read More

Posts pagination

Previous 1 … 3 4

  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    Quantum Computing in Chemistry Conference

    RSC CICAG Quantum Computing in Chemistry: Current Capabilities and the Road to UtilityThursday 19th November 2026, Burlington House, London, UK...
  • View post by on Bluesky

    @macinchem.bsky.social 7 days

    nanoFold a Protein Folding Data-Efficiency Competition

    An interesting way to look for better biological foundation models. The core bet is simple: biological data is expensive. Text and image models...

    https://macinchem.org/2026/04/29/nanofold-a-protein-folding-data-efficiency-competition/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    PyChem-Pro

    I've just added PyChem-Pro to the list of cheminformatics toolkits https://macinchem.org/2023/02/17/open-source-cheminformatics-toolkits/ PyChem is a desktop chemistry application and Python library that combines molecular...

    https://macinchem.org/2026/04/27/pychem-pro/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    Open Source Cheminformatics Toolkits

    When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence of open-source chemistry...

    https://macinchem.org/2023/02/17/open-source-cheminformatics-toolkits/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Sweet J on Mac App Store

    Calculates the 3J coupling constant from the dihedral angle and the electronegativity of the substituents using either the Altona equation or a generalised Karplus equation. Sweet J can be downloaded...
Last updated 10 minutes ago

Recent Posts

  • Quantum Computing in Chemistry Conference
  • nanoFold a Protein Folding Data-Efficiency Competition
  • PyChem-Pro
  • Sweet J on Mac App Store
  • AI Discovery Awards
Subscribe to the RSS feed

Also now on Bluesky @macinchem.bsky.social

@macinchem.bsky.social

647 Followers 232 Following 205 Posts

Last updated 10 minutes ago

Archives

  • 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
  • Fortran on a Mac
  • Hints and Tutorials
  • iBabel
  • Jupyter Notebook
  • Macinchem Blog
  • meetings
  • Other Tips
  • Reviews
  • Science Apps
  • Software Reviews
  • Spectroscopy
  • Uncategorised
  • Vortex Scripts
  • Quantum Computing in Chemistry Conference
  • nanoFold a Protein Folding Data-Efficiency Competition
  • PyChem-Pro
  • Sweet J on Mac App Store
  • AI Discovery Awards
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.