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Category: Macinchem Blog

The blog for the website

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Macinchem Blog

Updated Mac mini and Mac Studio

26 August 202626 August 2026 chris

Apple have announced new Mac mini and Mac Studio machines. Mac mini has either M5 Pro chip or M6 chip M5 Pro M6 Mac Studio

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Hints and Tutorials Macinchem Blog Other Tips Science Apps

Installing the OpenADMET PXR anvil prediction

25 August 202625 August 2026 chris

I had a couple of issues installing the PXR model from OpenAMET on my Apple Silicon Mac (https://huggingface.co/openadmet/pxr-chemeleon-baseline) so I thought I’d post what I

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Hints and Tutorials Macinchem Blog Science Apps

mlxmolkit updated

25 August 202625 August 2026 chris

mlxmolkit is a GPU-accelerated molecular toolkit on Apple Silicon, it is a port of nvMolKit that uses Cuda. There are now three pipelines Full details

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Macinchem Blog meetings

Some conferences and meetings that might be of interest.

23 August 202623 August 2026 chris

9th Artificial Intelligence in Chemistry Symposium (https://www.rscbmcs.org/events/aichem9/) Wednesday 2nd – Friday 4th September 2026, Churchill College Cambridge, UK. in person registration is closed but online

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Macinchem Blog

Next generation artificial intelligence (AI): explainable AI

11 August 202611 August 2026 chris

Apply for funding for projects focused on speculative and high-risk fundamental research with the potential to deliver high reward and a step change in the

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Macinchem Blog

OpenADMET PXR challenge PyMOL session file

7 August 20267 August 2026 chris

The ability to predict ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties is critical to accelerating new medicine discovery. In an effort to improve predictive

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Macinchem Blog Other Tips

Quick Look Doctor

30 July 202630 July 2026 chris

In the review of Burette a Quick Look extension for chemical filetypes I wrote:- There are issues with this system, the same file type e.g.

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Macinchem Blog Science Apps

Raymol, Molecular visualisation for Mac, Ipad, iPhone

30 July 202630 July 2026 chris

One of the advantages of Apple Silicon is we are starting to see applications that take advantage of the new hardware. Raymol is a free

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Macinchem Blog Science Apps

ProLIF updated

29 July 202629 July 2026 chris

ProLIF (Protein-Ligand Interaction Fingerprints) is a tool designed to generate interaction fingerprints for complexes made of ligands, protein, DNA or RNA molecules extracted from molecular

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Hints and Tutorials Macinchem Blog Software Reviews

Review of Burette

28 July 202630 July 2026 chris

How often have you found a structure file on your desktop and wondered what it contained? You could open it in the relevant software application

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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 23 hours

    Building QupKake on Apple Silicon (macOS arm64)

    QupKake predicts micro-pKa values with GFN2-xTB plus graph neural networks. Its README targets Linux. On an Apple Silicon Mac the obvious routes all fail: The...

    https://macinchem.org/2026/10/10/building-qupkake-on-apple-silicon-macos-arm64/
  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    A collection of Python scripts for PyMOL

    Jeremy Tame recently mentioned a python script to produce clickable Ramachandran plots, code is available on GitHub https://github.com/JezTame/pymol-rama His website also...
  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    The latest session in the BMCS Hot Topics online meeting is entitled "AI in Drug Discovery" and has a fantastic lineup of speakers. Registration is open cambridgemedchemconsulting.com/2026/10/09/a...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    BMCS New Approaches to Neurodegenerative Diseases cambridgemedchemconsulting.com/2026/10/07/b...
  • View post by on Bluesky

    @macinchem.bsky.social 5 days

    Frontier AI: SME Champions, phase 1

    UK registered micro, small or medium sized enterprise (SMEs) can apply for a share of up to £3.1 million to deliver feasibility studies for frontier artificial intelligence, and machine...

    https://macinchem.org/2026/10/06/frontier-ai-sme-champions-phase-1/

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