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Author: chris

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Macinchem Blog meetings

WWDC26

24 March 202624 March 2026 chris

Apple have announced that WWDC26 will take place on June 8-12, 2026. You can follow on the Apple Developer app, Apple website, and YouTube channel. https://www.youtube.com/@AppleDeveloper

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Macinchem Blog Other Tips

Running Qwen3.5-397B on a M3 MacBook Pro

22 March 202622 March 2026 chris

A while back Apple published a paper entitled LLM in a flash: Efficient Large Language Model Inference with Limited Memory [DOI] This paper tackles the

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Macinchem Blog meetings

RSC CICAG Chemical Structure Representations Meeting 2026 

18 March 20262 April 2026 chris

This meeting will be held at Burlington House, London, UK on Wednesday 8th April 2026. A one-day conference on Chemical Structure Representations will bring together

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Data Analysis Tools Macinchem Blog

OpenADMET Blind Challenge: Predicting PXR Induction

17 March 202617 March 2026 chris

The next OpenADMET blind challenge focuses on predicting human Pregnane-X Receptor (hPXR) induction. The pregnane X receptor (hPXR) is the major determinant of CYP3A gene regulation by

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Macinchem Blog Other Tips Science Apps

OpenFold3-preview

15 March 202615 March 2026 chris

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

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Data Analysis Tools Macinchem Blog

SCORE MLX Distilled CheMeleon molecular fingerprints on Apple Silicon

14 March 202614 March 2026 chris

ChemeleonSMD distills the CheMeleon pretrained Directed Message Passing Neural Network (DMPNN) into a SCORE-style architecture running natively on MLX. The SCORE Euler skip connection replaces ChemProp’s hard-overwrite message passing

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Macinchem Blog

PDB reaches a quarter of a million structures

12 March 202612 March 2026 chris

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

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Hints and Tutorials Macinchem Blog

mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon

11 March 202611 March 2026 chris

Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no describes a port of the nvMolKit (CUDA) molecular clustering

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Hints and Tutorials Jupyter Notebook Macinchem Blog Uncategorised

Molecular Docking with Open Access Software

10 March 202618 March 2026 chris

In 2020 as a result of lockdown I was asked to help create a course for MRes students as an introduction to computer-aided drug design.

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Macinchem Blog meetings

RSC CICAG Chemical Structure Representation

10 March 202610 March 2026 chris

AI/ML have reignited our thoughts on how we represent chemical structures and so it is very timely that we have a conference on Structural Representation.

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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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  • Raymol, Molecular visualisation for Mac, Ipad, iPhone
  • ProLIF updated
  • Review of Burette
  • Charity walk for MS Society
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