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Macinchem Blog Science Apps

BBEdit 15 released

11 January 202411 January 2024 chris

BBEdit is my favourite text editor, of lost count of the times I’ve used it to “Zap Gremlins” to remove non-Ascii characters that were invisible

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Macinchem Blog Science Apps

ChemEM: Flexible Docking of Small Molecules in Cryo-EM Structures

1 January 20241 January 2024 chris

Cryo-EM structures are sometimes modest resolution which can be an issue for small molecule docking. ChemEM is a software package for docking small molecules into

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Hints and Tutorials Macinchem Blog Science Apps

Chemprop: A Machine Learning Package for Chemical Property Prediction

28 December 202329 December 2023 chris

I know a few folks have been using this, good to see this publication DOI. Chemprop implements the D-MPNN architecture and offers simple, easy, and

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Jupyter Notebook Macinchem Blog

MolSetRep

17 December 202317 December 2023 chris

Cambridge Open Engage is the collaborative platform to upload, share and advance early and open research and a recent post caught my eye. Molecular set

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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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    Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.

    https://macinchem.org/2025/10/08/use-the-foundation-models-framework-to-access-the-on-device-llm-that-powers-apple-intelligence/
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    OpenADMET Challenge

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    MayaChemTools updated

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    This looks interesting, binding free energy calculations macinchem.org/2025/09/29/b...

    BindFlow – Macs in Chemistry

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    BindFlow

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