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Category: Science Apps

Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about

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Hints and Tutorials Science Apps

Checkmol

8 March 202525 March 2025 chris

Checkmol is a command-line utility program which reads molecular structure files in different formats and analyzes the input molecule for the presence of various functional groups

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Hints and Tutorials Jupyter Notebook Macinchem Blog Science Apps Vortex Scripts

Using DILIpred

2 March 2025 chris

Drug-induced liver injury (DILI) is a significant concern in drug discovery, in particular because it might only be observed late in large clinical studies, after

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Macinchem Blog Other Tips Science Apps Uncategorised

Mychem a chemoinformatics extension for MySQL

9 February 20259 February 2025 chris

Mychem is a chemoinformatics extension for MySQL that provides a set of functions that handles chemical data stored in a database. Mychem is based on

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Hints and Tutorials Jupyter Notebook Macinchem Blog Science Apps

Calculate pKa using Rowan

8 February 20258 February 2025 chris

Rowan is a software platform that makes it possible to run high-level quantum chemical calculations through a web interface. In general, running quantum chemical calculations

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Data Analysis Tools Hints and Tutorials Macinchem Blog Science Apps Software Reviews

TabPFN on Apple Silicon

31 January 202531 January 2025 chris

A recent paper published in Nature caught my eye, Accurate predictions on small data with a tabular foundation model by Hollmann et al., Here we present

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Macinchem Blog Science Apps

AlphaFold 3 is out

30 January 202530 January 2025 chris

The latest version of AlphaFold is available on GitHub. https://github.com/google-deepmind/alphafold3/releases/tag/v3.0.1

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Macinchem Blog Science Apps

GROMACS updated

29 January 202529 January 2025 chris

GROMACS 2024.5 has been released. The full release notes are available here https://manual.gromacs.org/documentation/current/release-notes/2024/2024.5.html GROMACS can be compiled on any platform with ANSI C99 and C++17

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Macinchem Blog Science Apps

Prediction of Hydrogen-Bond-Acceptor Strength

25 January 202525 January 2025 chris

Hydrogen bonds are critical for many aspects of chemistry and biology, from the physicochemical properties of molecules, binding affinity, membrane permeability and more. However, prediction

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Data Analysis Tools Hints and Tutorials Macinchem Blog Science Apps

Alvascience Tools Now Fully Optimized for Apple Silicon

15 January 202515 January 2025 chris

Whilst Apple’s emulation later Rosetta2 that allows X86_64 applications to run on Apple Silicon this is not ideal especially for computationally intensive tasks. The latest

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Jupyter Notebook Other Tips Science Apps Spectroscopy

VeloxChem open-source quantum chemistry software

14 January 202514 January 2025 chris

I just stumbled across this and thought I’d flag it. VeloxChem is a Python-based open source quantum chemistry software developed for the calculation of molecular

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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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