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

Month: July 2024

  • Home
  • 2024
  • July
Macinchem Blog Spectroscopy

MS/MS library cleaning pipeline in matchms

30 July 202430 July 2024 chris

The key to building any AI/ML models is data quality, this pipeline [DOI] built on widely used open-source Python package matchms. It covers a number

Read More
Macinchem Blog Science Apps

ORCA 6.0.0 has been released

28 July 202428 July 2024 chris

ORCA 6.0 was released to the public on July 25th, 2024. ORCA is a powerful and versatile quantum chemistry software package, primarily developed by the

Read More
Macinchem Blog

RSC CICAG Summer 2024 Newsletter is out.

23 July 202423 July 2024 chris

Another fantastic edition, available on the CIICAG website https://rsccicag.org/index_htm_files/CICAG%20Newsletter%20Summer%202024%20FINAL.pdf ContentsChemical Information and Computer Applications Group Chair’s ReportRSC PrizesCICAG Committee Members Awarded RSC PrizesCICAG Planned and

Read More
Macinchem Blog Other Tips Science Apps

Open-source Cheminformtics Toolkits

18 July 202418 July 2024 chris

I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.

Read More
Macinchem Blog

Open Reaction Database update

18 July 202418 July 2024 chris

39,000 previously proprietary high-throughput experimentation (HTE) reactions include alkylations, carbonylations, hydrogenations, amide couplings, and cross-coupling reactions catalysed by Pd, Rh, Ni and Cu have been

Read More
Macinchem Blog Science Apps

InChi code now on GitHub

16 July 202418 July 2024 chris

The International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate

Read More
Hints and Tutorials Macinchem Blog Science Apps

Chemical registration software

12 July 202412 July 2024 chris

The publication describing lwreg is now available. Here, we present lwreg, a lightweight, yet flexible chemical registration system supporting the capture of both two-dimensional molecular

Read More
Macinchem Blog Other Tips

Querying 1TB on a MacBook Pro with Python dataframes

9 July 20249 July 2024 chris

This looks interesting, handling large datasets is becoming more common and I’m always on the lookout for useful tools because pandas requires your dataframe to

Read More

Recent Posts

  • Open Molecules 2025 (OMol25)
  • Datagrok platform
  • ChemDoodle Web Components v11 is Available
  • Vortex script to change display of workspace
  • AMS2025 released
Subscribe to the RSS feed

Also now on Bluesky @macinchem.bsky.social

Twitter feed

Chris Swain Follow

Avatar
Avatar Chris Swain @macinchem ·
9 May

We now have a number of confirmed speakers for the New approaches to the treatment of Parkinsons' meeting (Wednesday, 12th November, 2025) , with a couple more just waiting confirmation. Registration is now open https://www.rscbmcs.org/events/parkinsons25/ #BMCSPARKINSONS2025

Reply on Twitter 1920863012090499100 Retweet on Twitter 1920863012090499100 Like on Twitter 1920863012090499100 Twitter 1920863012090499100
Retweet on Twitter Chris Swain Retweeted
Avatar RSC BMCS @rsc_bmcs ·
29 Apr

🧪 Final Call: Poster Abstracts Due This Friday! 🧪

Don't miss your chance to present at the upcoming AI in Chemistry event! We're inviting submissions for poster abstracts until Friday 2nd May!

📅 Deadline for poster abstracts: Friday 2nd May, 2025
🔗 Submit here:…

Reply on Twitter 1917135412612538403 Retweet on Twitter 1917135412612538403 2 Like on Twitter 1917135412612538403 3 Twitter 1917135412612538403
Avatar Chris Swain @macinchem ·
24 Apr

Using JDBC with Vortex https://macinchem.org/2025/04/24/using-jdbc-with-vortex/

Reply on Twitter 1915475887086055655 Retweet on Twitter 1915475887086055655 Like on Twitter 1915475887086055655 Twitter 1915475887086055655
Avatar Chris Swain @macinchem ·
18 Apr

The latest update to MayaChemTools https://macinchem.org/2025/04/09/mayachemtools-updated-2/ has been updated!

Reply on Twitter 1913124887608123486 Retweet on Twitter 1913124887608123486 1 Like on Twitter 1913124887608123486 1 Twitter 1913124887608123486
Load More

Archives

  • 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
  • Open Molecules 2025 (OMol25)
  • Datagrok platform
  • ChemDoodle Web Components v11 is Available
  • Vortex script to change display of workspace
  • AMS2025 released
All Rights Reserved 2024.
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.Ok