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: Science Apps

Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about

  • Home
  • Blog
  • Science Apps
  • Page 11
Macinchem Blog Science Apps

MolPainter and MolSolvator

22 April 202322 April 2023 chris

MolPainter is a novel GUI tool for constructing layered molecular systems represented using PDB files, it can be used to construct multilayer molecular systems. MolPainter

Read More
Macinchem Blog Science Apps

alvaScience updates

20 April 202322 April 2023 chris

alvaBuilder v1.0.10: alvaDesc v2.0.16: alvaModel v2.0.8: alvaMolecule v2.0.6: alvaRunner v2.0.8:

Read More
Macinchem Blog Science Apps

UCSF Chimera update

15 April 202315 April 2023 chris

A new production release of UCSF Chimera (version 1.17) is available: https://www.rbvi.ucsf.edu/chimera/download.html Updating to 1.17 is required to continue to use the following tools: BLAST

Read More
Hints and Tutorials Other Tips Science Apps

Using sqlite for exact search

12 April 202312 April 2023 chris

Whilst on most occasions chemical searches involve substructure or similarity searches there are occasions when a simple exact match of a compound identifier (or list

Read More
Hints and Tutorials Other Tips Science Apps

Cheminformatics on a Mac

6 April 20236 April 2023 chris

There have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I’ve decided to

Read More
Reviews Science Apps Software Reviews Spectroscopy

MOE 2015.10 Review

25 March 20231 April 2023 chris

The 2015.10 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes and I thought it might be

Read More
Reviews Science Apps Software Reviews

Comparison of bioactivity predictions

25 March 20231 April 2023 chris

Small molecules can potentially bind to a variety of bimolecular targets and whilst counter-screening against a wide variety of targets is feasible it can be

Read More
Data Analysis Tools Reviews Science Apps Software Reviews

A Review of Wizard Pro

25 March 20231 April 2023 chris

Wizard is an intuitive data analysis tool, designed from the ground up to be readily accessible but still retain the power of sophisticated command line driven

Read More
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
Data Analysis Tools Reviews Science Apps Software Reviews

A Review of StarDrop

25 March 20231 April 2023 chris

StarDrop is an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery. During the course of a drug discovery

Read More

Posts pagination

Previous 1 … 10 11 12 … 15 Next

  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    OpenADMET Blind Challenge: Predicting PXR Induction

    The next OpenADMET blind challenge focuses on predicting human Pregnane-X Receptor (hPXR) induction. The pregnane X receptor (hPXR) is the major...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    OpenFold3-preview

    OpenFold3-preview is a biomolecular structure prediction model aiming to be a bitwise reproduction of DeepMind'sAlphaFold3, developed by the AlQuraishi Lab at Columbia University and the OpenFold consortium. This research...
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon

    ChemeleonSMD distills the CheMeleon pretrained Directed Message Passing Neural Network (DMPNN) into a SCORE-style...

    https://macinchem.org/2026/03/14/score-mlx-distilled-chemeleon-molecular-fingerprints-on-apple-silicon/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    PDB reaches a quarter of a million structures

    The Protein Data Bank is an invaluable resource for protein structural information. As well as being a resource used by structural biologists, medicinal chemists and...

    https://macinchem.org/2026/03/12/pdb-reaches-a-quarter-of-a-million-structures/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon

    Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no...

    https://macinchem.org/2026/03/11/mlxmolkit-gpu-accelerated-molecular-clustering-on-apple-silicon/
Last updated 10 minutes ago

Recent Posts

  • RSC CICAG Chemical Structure Representations Meeting 2026 
  • OpenADMET Blind Challenge: Predicting PXR Induction
  • OpenFold3-preview
  • SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon
  • PDB reaches a quarter of a million structures
Subscribe to the RSS feed

Also now on Bluesky @macinchem.bsky.social

@macinchem.bsky.social

641 Followers 229 Following 180 Posts

Last updated 10 minutes ago

Archives

  • 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
  • RSC CICAG Chemical Structure Representations Meeting 2026 
  • OpenADMET Blind Challenge: Predicting PXR Induction
  • OpenFold3-preview
  • SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon
  • PDB reaches a quarter of a million structures
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.