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

Tag: compchem

  • Home
  • Blog
  • compchem
Hints and Tutorials Macinchem Blog

MayaChemTools updated

2 October 20252 October 2025 chris

The excellent MayChemTools has been updated MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs. The

Read More
Macinchem Blog Science Apps

BindFlow

29 September 202529 September 2025 chris

Binding free energy calculations are challenging so always good to efforts in this area https://www.biorxiv.org/content/10.1101/2025.09.25.678545v1 We present BindFlow, a Python-based software for automated absolute binding

Read More
Hints and Tutorials Macinchem Blog Science Apps

ORCA Python Interface

16 August 2025 chris

The ORCA Python Interface (OPI) is a Python library to create input and parse output of ORCA. It is designed as an open source community effort

Read More
Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Selecting random clusters from a large dataset in Vortex

18 July 2025 chris

When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)

Read More
Macinchem Blog

CCL closure

10 July 202510 July 2025 chris

Just got this email  On Tue, Jul 8, 2025, 10:13 PM Jan Labanowski jasienku|a|gmail.com <owner-chemistry..ccl.net> wrote: Dear CCL Subscribers, CCL Closure With some melancholic feelings I need

Read More
Macinchem Blog Science Apps

Q-Chem 6.3 released

10 June 202510 June 2025 chris

Q-Chem 6.3 has been released — and it contains a number of updates The full release notes are here https://www.q-chem.com/explore/qc63/ Q-Chem provides a vast library

Read More
Macinchem Blog

Open Molecules 2025 (OMol25)

25 May 202525 May 2025 chris

Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the ωB97M-V/def2-TZVPD level of theory, representing billions

Read More
Data Analysis Tools Macinchem Blog Science Apps

Datagrok platform

24 May 202524 May 2025 chris

I recently came across the Datagrok platform, whilst it is a data agnostic platform they have a very nice YouTube video covering Cheminformatics. There are

Read More
Macinchem Blog Science Apps

AMS2025 released

16 May 202516 May 2025 chris

The release notes are here: https://www.scm.com/ams2025, and you can try for yourself (https://www.scm.com/free-trial/)

Read More
Macinchem Blog Science Apps

AmberToolsd25 released

1 May 20251 May 2025 chris

AmberTools25 (released on April 30, 2025) consists of the following major codes: AmberTools25 is available via conda https://ambermd.org/GetAmber.php#ambertools

Read More

Posts pagination

1 2 … 6 Next

Recent Posts

  • Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.
  • OpenADMET Challenge
  • MayaChemTools updated
  • BindFlow
  • ChEMBL 36 is out
Subscribe to the RSS feed

Also now on Bluesky @macinchem.bsky.social

Bluesky feed

  • Get to this post

    @macinchem.bsky.social 7 days

    Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.

    https://macinchem.org/2025/10/08/use-the-foundation-models-framework-to-access-the-on-device-llm-that-powers-apple-intelligence/
  • Get to this post

    @macinchem.bsky.social 1 week

    OpenADMET Challenge

    https://macinchem.org/2025/10/05/openadmet-challenge/
  • Get to this post

    @macinchem.bsky.social 2 weeks

    MayaChemTools updated

    https://macinchem.org/2025/10/02/mayachemtools-updated-3/
  • Get to this post

    @macinchem.bsky.social 2 weeks

    This looks interesting, binding free energy calculations macinchem.org/2025/09/29/b...

    BindFlow – Macs in Chemistry

    macinchem.org

  • Get to this post

    @macinchem.bsky.social 2 weeks

    BindFlow

    https://macinchem.org/2025/09/29/bindflow/

Archives

  • 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
  • Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.
  • OpenADMET Challenge
  • MayaChemTools updated
  • BindFlow
  • ChEMBL 36 is out
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.