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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 Macinchem Blog Science Apps

Boltz on Apple Silicon

17 June 202518 June 2025 chris

A recent paper described Boltz-1: Democratizing Biomolecular Interaction Modeling https://www.biorxiv.org/content/10.1101/2024.11.19.624167v2 Boltz-1, an open-source deep learning model incorporating innovations in model architecture, speed optimization, and data

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Macinchem Blog Science Apps

Q-Chem 6.3 released

10 June 202510 June 2025 chris

Q-Chem 6.3 has been released — and it contains a number of updates The full release notes are here https://www.q-chem.com/explore/qc63/ Q-Chem provides a vast library

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Data Analysis Tools Macinchem Blog Science Apps

Datagrok platform

24 May 202524 May 2025 chris

I recently came across the Datagrok platform, whilst it is a data agnostic platform they have a very nice YouTube video covering Cheminformatics. There are

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Macinchem Blog Science Apps

ChemDoodle Web Components v11 is Available

20 May 202520 May 2025 chris

Version 11.0.0 of the ChemDoodle Web Components completes the full removal of jQuery and jQuery UI. All UI elements (buttons, dialogs, etc.) are now built

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Macinchem Blog Science Apps

AMS2025 released

16 May 202516 May 2025 chris

The release notes are here: https://www.scm.com/ams2025, and you can try for yourself (https://www.scm.com/free-trial/)

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Macinchem Blog Science Apps

AmberToolsd25 released

1 May 20251 May 2025 chris

AmberTools25 (released on April 30, 2025) consists of the following major codes: AmberTools25 is available via conda https://ambermd.org/GetAmber.php#ambertools

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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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Avatar RSC BMCS @rsc_bmcs ·
10 Jun

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

📅 12th November 2025
📍 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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