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Month: July 2025

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Selecting random clusters from a large dataset in Vortex

18 July 2025 chris

When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)

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Applescript Hints and Tutorials Macinchem Blog

Using ChemDraw as input for Boltz docking

11 July 20252 March 2026 chris

A recent paper described Boltz-1: Democratizing Biomolecular Interaction Modeling https://www.biorxiv.org/content/10.1101/2024.11.19.624167v2 Boltz-1, an open-source deep learning model incorporating innovations in model architecture, speed optimization, and data processing

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Macinchem Blog

CCL closure

10 July 202510 July 2025 chris

Just got this email  On Tue, Jul 8, 2025, 10:13 PM Jan Labanowski jasienku|a|gmail.com <owner-chemistry..ccl.net> wrote: Dear CCL Subscribers, CCL Closure With some melancholic feelings I need

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    @macinchem.bsky.social 1 day

    RSC CICAG Chemical Structure Representations Meeting 2026 

    We do have a lot of different molecular file format, from simple line notations like SMILES to cartesian coordinates (.xyz) to .trexio...
  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    Avogadro 2.0.0 released

    Avogadro is a free and open source molecular editor and visualization tool. The new release of Avogadro 2, is a major update, and includes major changes, a revised interface,...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    Looking at mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon

    I've written several posts on the various options for clustering molecules...

    https://macinchem.org/2026/04/03/looking-at-mlxmolkit-gpu-accelerated-molecular-clustering-on-apple-silicon/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    RSC CICAG Chemical Structure Representations Meeting 2026 

    I've just signed up for the meeting, hope to see you there at Burlington House, London, UK Wednesday 8th April 2026 A one-day conference...

    https://macinchem.org/2026/04/01/rsc-cicag-chemical-structure-representations-meeting-2026-2/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    Mole2D molecule drawing package

    Mole2D is a lightweight molecule drawing package written in Python and PyQt6. All code is on GitHub https://github.com/sfmlab/mole2d and it requires RDKit and PyQt6.. PubChem lookup...

    https://macinchem.org/2026/03/31/mole2d-molecule-drawing-package/

Recent Posts

  • RSC CICAG Chemical Structure Representations Meeting 2026 
  • Avogadro 2.0.0 released
  • Looking at mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon
  • RSC CICAG Chemical Structure Representations Meeting 2026 
  • Mole2D molecule drawing package
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