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Category: Other Tips

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Hints and Tutorials Macinchem Blog Other Tips

GitHub Copilot for Xcode is now available

15 November 2024 chris

GitHub have announced that GitHub Copilot for Xcode is now available is now available for public preview. Key features of GitHub Copilot for Xcode: You

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Macinchem Blog Other Tips

M4 Mac mini teardown

13 November 202413 November 2024 chris

iFixit provide a detailed disassembly of the new Mac mini, highlighting upgrade options.

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Macinchem Blog Other Tips Science Apps

Open-source Cheminformtics Toolkits

18 July 202418 July 2024 chris

I’ve just updated the page on open-source cheminformatics toolkits, please let me know if I’ve missed any.

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Macinchem Blog Other Tips

Querying 1TB on a MacBook Pro with Python dataframes

9 July 20249 July 2024 chris

This looks interesting, handling large datasets is becoming more common and I’m always on the lookout for useful tools because pandas requires your dataframe to

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Macinchem Blog Other Tips

Introducing Pkl, a programming language for configuration

6 February 20246 February 2024 chris

An interesting post from Apple, the open source first release of Pkl (pronounced Pickle), a programming language for producing configuration. There is an introductory blog post

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Macinchem Blog Other Tips

An AutoDock Vina script

8 December 20231 January 2024 chris

Another script from the fantastic MayaChemTools collection created by Manish Sud. A new command line script named VinaPerformDocking.py. The script relies on the presence of AutoDock Vina, Meeko,

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Macinchem Blog Other Tips Science Apps

REINVENT4

7 November 20237 November 2023 chris

REINVENT is a molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design, molecule optimization, and other small molecule design tasks. At

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Macinchem Blog Other Tips Science Apps

Parallel docking using EasyDock

5 November 20235 November 2023 chris

As virtual libraries get ever larger the challenges of virtual screening get larger. Whilst docking into a target protein is a very popular and successful

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Macinchem Blog Other Tips

Excel update helps scientists

23 October 202323 October 2023 chris

Whilst Excel is widely regarded as ubiquitous I avoid using it for many reasons. In particular, the “helpful” automatic formatting of data. However it sounds

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Macinchem Blog Other Tips

Important notice for BBEdit users

26 September 202326 September 2023 chris

I just got a message about my favourite text editor. They also updated the macOS compatibility page on the web site with this information. BBEdit is a

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  • View post by on Bluesky

    @macinchem.bsky.social 1 day

    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...
  • View post by on Bluesky

    @macinchem.bsky.social 3 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...
  • View post by on Bluesky

    @macinchem.bsky.social 5 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/
  • View post by on Bluesky

    @macinchem.bsky.social 7 days

    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/
  • View post by on Bluesky

    @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/

Recent Posts

  • 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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