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Hints and Tutorials Uncategorised

Psi4 on Apple Silicon

17 November 202317 November 2023 chris

A couple of folks have asked about the availability of Psi4 on Apple Silicon From Wikipedia Psi is an ab initio computational chemistry package originally written by the research

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Hints and Tutorials Jupyter Notebook Macinchem Blog Science Apps

BioSimSpace and sire 2023.4.0 released!

21 October 202321 October 2023 chris

Great to hear about the release of BioSimSpace and sire 2023.4.0. New features in sire include support for running alchemical relative free energy calculations directly

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Macinchem Blog Reviews Science Apps

SCM on Apple Silicon

14 October 202314 October 2023 chris

Software for Chemistry and Materials (SCM) are the developers of the Amsterdam Modeling Suite a very highly regarded computational suite used by academic and industrial

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Macinchem Blog

Mac market share

11 July 202311 July 2023 chris

Just looking at the desktop market share over on statcounter. https://gs.statcounter.com/os-market-share/desktop/worldwide The MacOS market share seems to be steadily increasing, is this an Apple Silicon

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Macinchem Blog Science Apps

BioSimSpace and Sire 2023.3.0 released

4 July 20234 July 2023 chris

New features include support for alchemical absolute binding free energies, full trajectory read, write and editing support, search by smiles and smarts, complete units grammar

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Macinchem Blog

Which Mac to buy June 2023?

6 June 20236 June 2023 chris

I’m looking to upgrade my old cylindrical MacPro and I was waiting for WWDC23 to see what the Pro line might have to offer and

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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:

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Hints and Tutorials Macinchem Blog Other Tips

Codon a high-performance Python compiler

7 April 20237 April 2023 chris

Codon is a high-performance Python compiler that compiles Python code to native machine code without any runtime overhead. Typical speedups over Python are on the

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Macinchem Blog

AutoCAD and Maya updated to support Apple Silicon

2 April 202311 April 2023 chris

In a blog post Autodesk announced an update to AutoCAD with support for Apple Silicon https://blogs.autodesk.com/autocad/autocad-2024-mac/ >For the first time, AutoCAD for Mac 2024 and

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Macinchem Blog Science Apps

Vienna Ab initio Simulation Package (VASP) on Apple Silicon

17 March 20238 June 2023 chris

The Vienna Ab initio Simulation Package, better known as VASP, has been compiled on Apple Silicon. The instructions can be found on GitHub https://gist.github.com/janosh/a484f3842b600b60cd575440e99455c0 The

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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    Using t-SNE to provide an interactive visualisation

    t-distributed stochastic neighbor embedding (t-SNE) is a statistical method for visualizing high-dimensional data by giving each datapoint a location in...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    SpaceLightN

    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 methods such as the...

    https://macinchem.org/2026/03/02/spacelightn/
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

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

    https://macinchem.org/2026/03/02/apply-to-lead-a-strategic-research-lab-dedicated-to-fundamental-artificial-intelligence-ai-development/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    Fortran on a Mac

    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...

    https://macinchem.org/2026/02/28/fortran-on-a-mac-3/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    CHEMBL2ML

    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 an optional classification fallback)....

    https://macinchem.org/2026/02/28/chembl2ml/

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