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Month: October 2024

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Hints and Tutorials Macinchem Blog

Using lwreg with the RDKit cartridge

31 October 202431 October 2024 chris

Fabulous blog post from Greg Landrum, Includes a tutorial on installing PostgreSQL and the cartridge with conda. This post shows how to use the RDKit

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Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script for Analysis of Categories

29 October 202429 October 2024 chris

I published a page describing a Vortex script for category analysis that I wrote a while back but I thought I’d mention it because I’m

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Macinchem Blog

Apple Security Bounty for Private Cloud Compute

26 October 2024 chris

Apple are offering bounties for identification of vulnerabilities in their private cloud compute (PCC). PCC fulfills computationally intensive requests for Apple Intelligence, details are available

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Macinchem Blog

Cambridge Cheminformatics Network Meeting

23 October 202423 October 2024 chris

The next Meeting: 13 November 2024, 4-5.30pm UK time, Hybrid (at the CCDC/via Zoom) full details here. Programme My Learnings From Starting Standigm, a Leading

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Macinchem Blog

Feedback from 7th Artificial Intelligence in Chemistry Conference

22 October 202422 October 2024 chris

We have just got the results of the feedback from the 7th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry held at Churchill College in September.

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    @macinchem.bsky.social 3 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...
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    @macinchem.bsky.social 5 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...
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    @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/
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    @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/
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    @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/
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  • 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
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