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
  • 2023
  • February
  • 18
  • Spectroscopy page added
Science Apps Spectroscopy

Spectroscopy page added

18 February 202315 April 2023 chris

https://macinchem.co.uk/spectroscopy-applications-for-macosx/

Related Posts

Macinchem Blog Other Tips Science Apps Uncategorised

Mychem a chemoinformatics extension for MySQL

9 February 20259 February 2025 chris
Hints and Tutorials Jupyter Notebook Macinchem Blog Science Apps

Calculate pKa using Rowan

8 February 20258 February 2025 chris

Post navigation

Previous: Vortex script to flag duplicates
Next: A review of alvaDesc

Recent Posts

  • 8th Artificial Intelligence in Chemistry Conference
  • Searching a local copy of PubChem
  • Mychem a chemoinformatics extension for MySQL
  • Calculate pKa using Rowan
  • Cambridge Cheminformatics Network Meeting 19 Feb 2025
Subscribe to the RSS feed

Also now on Bluesky @macinchem.bsky.social

Twitter feed

Chris Swain Follow

Avatar
Avatar Chris Swain @macinchem ·
6 Feb

Looking at TabPFN with Polaris datasets https://macinchem.org/2025/02/06/looking-at-tabpfn/ #cheminformatics

Reply on Twitter 1887557210101723471 Retweet on Twitter 1887557210101723471 Like on Twitter 1887557210101723471 2 Twitter 1887557210101723471
Retweet on Twitter Chris Swain Retweeted
Avatar RSC_CICAG @rsc_cicag ·
3 Feb

Don't forget to register for @RSC_BMCS Conformation Design in #DrugDiscovery conference on 3rd March! … #chemistry #medicinalchemistry #NMR #computationalchemistry #biologists

Reply on Twitter 1886346391104135489 Retweet on Twitter 1886346391104135489 2 Like on Twitter 1886346391104135489 2 Twitter 1886346391104135489
Retweet on Twitter Chris Swain Retweeted
Avatar Rowan @rowansci ·
31 Jan

RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simulation tools.

Starting from RDKit, it's non-trivial to simulate pKa, optimize conformers w/ ML, score tautomers, &c. There are many posts like this:

Reply on Twitter 1885405096759976175 Retweet on Twitter 1885405096759976175 6 Like on Twitter 1885405096759976175 59 Twitter 1885405096759976175
Avatar Chris Swain @macinchem ·
31 Jan

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon. https://macinchem.org/2025/01/31/tabpfn-on-apple-silicon/

Reply on Twitter 1885328215238914501 Retweet on Twitter 1885328215238914501 Like on Twitter 1885328215238914501 2 Twitter 1885328215238914501
Load More

Archives

  • 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
  • 8th Artificial Intelligence in Chemistry Conference
  • Searching a local copy of PubChem
  • Mychem a chemoinformatics extension for MySQL
  • Calculate pKa using Rowan
  • Cambridge Cheminformatics Network Meeting 19 Feb 2025
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