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Category: Macinchem Blog

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Macinchem Blog Science Apps

MOE now runs on macOS Tahoe!

9 March 202614 March 2026 chris

Just got this message. We’re happy to announce the release of macOS-native MOE 2024.0604 for macOS Tahoe, also compatible with Big Sur and later versions

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Macinchem Blog

Flang 22 via Homebrew

5 March 20265 March 2026 chris

This might be of interest to Fortran users. https://github.com/Homebrew/homebrew-core/issues/201635#issuecomment-3977547676

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Data Analysis Tools Hints and Tutorials Jupyter Notebook Macinchem Blog Vortex Scripts

Using t-SNE and Vortex to provide an interactive visualisation

4 March 20264 March 2026 chris

t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in a two or three-dimensional map. Whilst there are

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Macinchem Blog Other Tips

Powerbeats Pro one side not working fix

4 March 20264 March 2026 chris

A rather different post. I’m the owner of a pair of Powerbeats Pro that I’ve used while exercising for a couple of years. Recently the

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Macinchem Blog Science Apps

SpaceLightN

2 March 20262 March 2026 chris

SpaceLightN is a command line tool from Prof. Rarey (University of Hamburg) for similarity-based virtual screening in large combinatorial fragment spaces. It utilizes well-known fingerprints

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Macinchem Blog

Apply to lead a strategic research lab dedicated to fundamental artificial intelligence (AI) development. 

2 March 20262 March 2026 chris

This looks like an amazing opportunity. Apply to lead a strategic research lab dedicated to advancing the UK’s position in fundamental  artificial intelligence (AI) development.

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Fortran on a Mac Macinchem Blog

Fortran on a Mac

28 February 20262 March 2026 chris

I’ve updated the Fortran on a Mac page https://macinchem.org/fortran-on-a-mac/ Now includes gcc-15.2-mx-bin.tar.gz, gfortran-15.2-mx-bin.tar.gz (gfortran only), updated Jan 2026 (Tahoe — Apple Silicon).

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Data Analysis Tools Hints and Tutorials Macinchem Blog

CHEMBL2ML

28 February 202628 February 2026 chris

An interesting web app that fetches ChEMBL bioactivity data for a target (via UniProt ID), computes molecular descriptors, and trains a simple predictive model (regression, with

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Macinchem Blog

New national computing resources to open doors for researchers

27 February 202627 February 2026 chris

UK Research and Innovation (UKRI) has announced a £76 million investment to launch four new national compute resources (NCRs). The funding covers both equipment and

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Macinchem Blog

Analyticode 2026 Meeting

26 February 202626 February 2026 chris

Still time to register for the meeting, https://registrations.hg3conferences.co.uk/hg3/frontend/reg/tAgendaWebsite.csp?pageID=143942&ef_sel_menu=2690&eventID=354&mode= There is a fantastic lineup of speakers, still accepting poster abstracts and there are a couple of

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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    Quick Look Doctor

    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. .sdf can be opened...
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    Raymol, Molecular visualisation for Mac, Ipad, iPhone

    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 Metal-based...
  • View post by on Bluesky

    @macinchem.bsky.social 7 days

    ProLIF updated

    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 dynamics trajectories, docking...

    https://macinchem.org/2026/07/29/prolif-updated/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    The website for RSC CICAG Quantum Computing in Chemistry: Current Capabilities and the Road to Utility at Burlington House, London, UK on 19th November has been updated. Includes links for abstract submission, registration and bursaries. registrations.hg3conferences.co.uk/hg3/frontend...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    Review of Burrete

    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 but one of the...

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  • ProLIF updated
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