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Macinchem Blog

MLX a machine learning framework for Apple Silicon

8 December 20238 December 2023 chris

I just stumbled across this repository on GitHub, MLX: An array framework for Apple silicon https://github.com/ml-explore/mlx MLX is a NumPy-like array framework designed for efficient

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Hints and Tutorials Macinchem Blog

RDKit MolsMatrixToGridImage

6 December 202312 November 2024 chris

If you need to display molecules and associated data in a grid then Jeremy Monat’s MolsMatrixToGridImage is exactly what you need. To underline just how

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Hints and Tutorials Macinchem Blog

An interesting Cheminformatics blog

22 November 202322 November 2023 chris

Just stumbled across this blog on cheminformatics, machine learning (ML) and data science projects in drug discovery. Lots of useful code! Data in Life https://jhylin.github.io/Data_in_life_blog/

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Hints and Tutorials Uncategorised

Psi4 on Apple Silicon

17 November 202317 November 2023 chris

A couple of folks have asked about the availability of Psi4 on Apple Silicon From Wikipedia Psi is an ab initio computational chemistry package originally written by the research

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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 Science Apps

RDKit update released

16 October 202316 October 2023 chris

2023_09_1 (Q3 2023) Release https://github.com/rdkit/rdkit/releases/tag/Release_2023_09_1 Highlights Plus lots of other changes and enhancements

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Macinchem Blog Science Apps

Lig3DLens An open source ligand-based 3D virtual screening toolbox from Healx

14 October 202314 October 2023 chris

Whilst there are a number of proprietary applications for virtual screening there are few open-source alternatives. Whilst most of the functionality needed is available in

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Data Analysis Tools Hints and Tutorials Macinchem Blog

Scikit-LLM: Sklearn Meets Large Language Models

24 May 202324 May 2023 chris

I just stumbled across this and I thought I’d share it. Seamlessly integrate powerful language models like ChatGPT into scikit-learn for enhanced text analysis tasks.

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Macinchem Blog Science Apps

RDKit updated 2023_03_1 (Q1 2023) Release

2 May 20232 May 2023 chris

Full details here https://github.com/rdkit/rdkit/releases/tag/Release_2023_03_1 Installation injstructions https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md

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Hints and Tutorials Macinchem Blog

PyScript

29 April 202329 April 2023 chris

This looks an interesting project, run python in your HTML. PyScript is a framework that allows users to create rich Python applications in the browser

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Avatar RSC BMCS @rsc_bmcs ·
10 Jun

Don't forget to register for the BMCS New approaches to the treatment of Parkinson's meeting ❗

πŸ“… 12th November 2025
πŸ“ Burlington House, London
❗ Abstract submission deadline - 5th September 2025

In the dynamic field of drug discovery, the search for new treatments for…

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Avatar Chris Swain @macinchem ·
9 Jun

Just wanted to highlight New approaches to the treatment of Parkinsons' conference. Awesome lineup of speakers. #BMCSPARKINSONS2025 https://www.cambridgemedchemconsulting.com/news/index_files/493ba583ffb0ec070bb5caf6d7fa9bff-578.html

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Avatar Chris Swain @macinchem ·
8 Jun

WWDC25 is tomorrow https://macinchem.org/2025/06/08/apple-wwdc-2025/

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Avatar Chris Swain @macinchem ·
9 May

We now have a number of confirmed speakers for the New approaches to the treatment of Parkinsons' meeting (Wednesday, 12th November, 2025) , with a couple more just waiting confirmation. Registration is now open https://www.rscbmcs.org/events/parkinsons25/ #BMCSPARKINSONS2025

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