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: Reviews

  • Home
  • Blog
  • Reviews
  • Page 2
Reviews Science Apps Software Reviews

Scientific Computing and Modelling Software

25 March 20231 April 2023 chris

It is sometimes difficult to keep the website up to date with some of the software that I don’t use and so I was delighted

Read More
Reviews Science Apps Software Reviews

A Review of MOEsaic

22 March 20231 April 2023 chris

If you have installed MOE from Chemical Computing Group you might not be aware that it comes with a web server that provides a web interface to

Read More
Macinchem Blog Reviews Science Apps Software Reviews

Review of MOE 2018.01

22 March 20231 April 2023 chris

The 2018.01 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes. Mac OSX 10.6 and Windows XP

Read More
Reviews Science Apps Software Reviews

MOE 2011 Review

17 March 202311 October 2023 chris

The 2011.10 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes, I’ve had a quick look at

Read More
Reviews Science Apps Software Reviews

MOE 2010.10 Release review

17 March 20238 June 2023 chris

I’ve been using the latest update to MOE from Chemical Computing Group for a while now and i thought I’d post a few impressions. The published new

Read More
Reviews Science Apps Software Reviews

MOE Review (2009.10 release)

17 March 202315 September 2023 chris

I’ve been using the latest update to MOE from Chemical Computing Group for a while now and i thought I’d post a few impressions. Perhaps the most

Read More
Reviews Science Apps Software Reviews

MOE 2009 update

17 March 20237 May 2023 chris

Some time ago I wrote a review of MOE the molecular modelling package from Chemical Computing Group, recently CCG announced and update and I thought it would be

Read More
Reviews Science Apps Software Reviews

A Review of MOE (Molecular Operating Environment) 

17 March 202315 April 2023 chris

MOE is a software system designed to support Cheminformatics, Molecular Modelling, Bioinformatics, Virtual Screening, Structure-based-design and can be used to build new applications based on

Read More
Reviews Science Apps Software Reviews

A Review of LigandScout

13 March 202318 May 2023 chris

LigandScout from inte:ligand is a software tool that allows to rapidly and transparently derive 3D pharmacophores from structural data of macromolecule/ligand complexes in a fully automated and

Read More
Reviews Science Apps Software Reviews

A review of LibraryMCS

13 March 202322 May 2023 chris

High-throughput screening (HTS) remains a cornerstone of drug discovery, but searching through the many thousands of potential hits remains a daunting process. One aspect of

Read More

Posts pagination

Previous 1 2 3 … 5 Next

Recent Posts

  • Reaction prediction
  • SureChEMBl update
  • AmberToolsd25 released
  • Using JDBC with Vortex
  • Uniprot to PDB id Vortex script
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

  • 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
  • Reaction prediction
  • SureChEMBl update
  • AmberToolsd25 released
  • Using JDBC with Vortex
  • Uniprot to PDB id Vortex script
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