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Author: chris

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Macinchem Blog

Supporting LIGAND-AI’s search for ligands for understudied targets

27 January 202627 January 2026 chris

Interesting post from ChEMBL team. We are excited to announce the start of the LIGAND-AI project, a 5-year project involving 18 partners to find ligands

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Hints and Tutorials Jupyter Notebook Macinchem Blog

A Jupyter Notebook to access structures and data from the Idler master worksheet

26 January 202628 January 2026 chris

There was an interesting publication from the Todd group at UCL on Chemrxiv “Idler Compounds: A Simple Protocol for Openly Sharing Fridge Contents for Cross-Screening”

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Macinchem Blog meetings

RSC Analyticode Meeting

21 January 202621 January 2026 chris

The life sciences sector is undergoing a profound transformation. Advances in automation, next-generation analytical technologies, and computational chemistry are redefining how research is conducted, making

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Macinchem Blog Science Apps

Ligand Extractor

20 January 202620 January 2026 chris

LigandExtractor can be used to find all ligands in a file from the PDB. In addition to finding all possible ligands, it annotates any problems

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Macinchem Blog

AI Club for Biomedicine

16 January 202616 January 2026 chris

Next up Date: 5 February 2026 Lecture Theatre, Jeffrey Cheah Biomedical Centre, Puddicombe Way, Cambridge CB2 0AW. No need to register in advance – just

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Macinchem Blog meetings Reviews

Distillate Winter 2025-26

7 January 20267 January 2026 chris

The Royal Society of Chemistry Chemical Information Group (CICAG) produce a twice-yearly newsletter highlighting news, features and reports about cheminformatics, computational chemistry, chemical information and

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Hints and Tutorials Macinchem Blog Other Tips

Update an Expired Certificate Error on HP Printer using a Mac

5 January 202616 January 2026 chris

This morning I tried to print something to my HP LaserJet Pro printer and got an error. A quick search of the HP website suggested

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Macinchem Blog Science Apps

Q-Chem 6.4 released

24 December 202524 December 2025 chris

New features in the Q-Chem 6.4 release include: Core-valence separation (CVS) scheme for ROCIS, XCIS, and QROCISfor calculating accurate core-level spectra of open-shell systems (Avik

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Hints and Tutorials Macinchem Blog

RDMA over Thunderbolt support is now in macOS 26.2

19 December 202519 December 2025 chris

Remote direct memory access (RDMA) is direct memory access from the memory of one computer into that of another without involving either computer’s operating system. This permits high-throughput, low-latency memory access over

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Data Analysis Tools Macinchem Blog meetings

RSC Analyticode

18 December 202518 December 2025 chris

An interesting meeting on Monday 16 March 2026 at Burlington House, London, UK The life sciences sector is undergoing a profound transformation. Advances inautomation, next-generation

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Posts pagination

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  • View post by on Bluesky

    @macinchem.bsky.social 1 day

    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/
  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    Molecular Docking with Open Access Software

    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. [DOI] This work lead...
  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    RSC CICAG Chemical Structure Representation

    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. Registration...
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    MOE now runs on macOS Tahoe!

    Just got this message. We're happy to announce the release of macOS-native MOE 2024.0604 for macOS Tahoe, also compatible with Big Sur and later versions (minimum version 11.5). The...

    https://macinchem.org/2026/03/09/moe-now-runs-on-macos-tahoe/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    I'm in London for the RSC BMCS committee meeting. Looking around Burlington House I'm reminded what a great venue this is for scientific meetings. The next one I'll be at is Analyticode 2006 on 16 March 2026 www.rsc.org/events/detai.... Still time to register.

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  • mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon
  • Molecular Docking with Open Access Software
  • RSC CICAG Chemical Structure Representation
  • MOE now runs on macOS Tahoe!
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