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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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  • View post by on Bluesky

    @macinchem.bsky.social 9 hours

    mlxmolkit updated

    mlxmolkit is a GPU-accelerated molecular toolkit using MLX on Apple Silicon, it is a port of nvMolKit that uses Cuda. It now includes AreaWhat it doesEntry pointConformersDrop-in for RDKit EmbedMolecules:...

    https://macinchem.org/2026/09/23/mlxmolkit-updated-2/
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    ChemDoodle Update

    ChemDoodle 2D has been updated. The main focus is expanded support for inorganic compounds and complexes, including haptic bonds and multi-center attachments, their use in formula and mass calculations,...

    https://macinchem.org/2026/09/20/chemdoodle-update/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    AlvaSketcher

    There a number of chemical drawing packages around that range from lightweight apps for providing structure input to database searches to large fully features packages designed to provide publication...
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    dock-postprocess

    This looks very useful. dock-postprocess is an open-source structure-based drug design toolkit for standardizing docking results and carrying them through restrained OpenMM minimization, pose QC, protein-ligand...

    https://macinchem.org/2026/09/07/dock-postprocess/
  • View post by on Bluesky

    @macinchem.bsky.social 4 weeks

    Updated Mac mini and Mac Studio

    Apple have announced new Mac mini and Mac Studio machines. Mac mini has either M5 Pro chip or M6 chip M5 Pro 15‑core CPU with 5 super cores and 10 performance...

    https://macinchem.org/2026/08/26/updated-mac-mini-and-mac-studio/

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