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Author: chris

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Applescript Hints and Tutorials Reviews Science Apps Software Reviews

A Review of ChemDraw 17

9 March 202326 October 2023 chris

ChemDraw is a very established chemical drawing package that probably sets the standard for publication quality chemical drawing. However, on the Mac platform in particular I

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Hints and Tutorials Other Tips Science Apps

ChemDraw Advanced User tips

9 March 202324 May 2023 chris

If you are a regular user of ChemDraw you may be aware of the keyboard shortcuts that enable to quickly enter chemical structures.In fact there

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Data Analysis Tools Macinchem Blog Science Apps Spectroscopy

MZmine is an open-source project for mass-spectrometry data processing

8 March 202325 May 2023 chris

Just came across this project, MZmine is an open-source project delivering a graphical, interactive software for mass-spectrometry data processing. Available on GitHub https://github.com/mzmine

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Data Analysis Tools Macinchem Blog Science Apps

StarDrop Updated

7 March 20235 May 2023 chris

StarDrop 7.4. This latest release contains several new features. https://optibrium.com/downloads/StarDrop%207.4%20Quick%20Start%20Guide.pdf Core Application​: * Added the ability to colour StarDrop data sets based on property values

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Applescript Hints and Tutorials Other Tips

Combining PDFs using an Automator Workflow

6 March 202318 May 2023 chris

Today I was sent a license agreement as a 6 page pdf file, I was asked to sign the document and send it back. All

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Hints and Tutorials Other Tips

Preview Tips

6 March 202311 May 2023 chris

PDF seems to have become the standard for online distribution of publications, this is despite many obvious limitations. In particular from the point of view

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Applescript Hints and Tutorials

Applescript Copy File to MobileMe and Create email message

6 March 202326 October 2023 chris

MobileMe is no longer available but this script could be modified to save in other online storage facilities. Whilst Apple now allow you to send

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Applescript Hints and Tutorials

Applescript and Unix

6 March 202326 October 2023 chris

Beneath the beautiful Mac OS X interface lies an industrial-strength UNIX system, many of the key UNIX-based scientific applications are now available under Mac OS

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Applescript Hints and Tutorials

Getting started with AppleScript

6 March 202326 October 2023 chris

This is the first of what will hopefully be a series of tutorials on Apple’s own scripting language Applescript. I should perhaps begin with a

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Hints and Tutorials Vortex Scripts

Vortex script using Openbabel for similarity searching

6 March 202315 May 2023 chris

An earlier script showed how to calculate molecular similarity between the first molecule in the file and all the other molecules using OpenBabel as shown

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Avatar Chris Swain @macinchem ·
6 Feb

Looking at TabPFN with Polaris datasets https://macinchem.org/2025/02/06/looking-at-tabpfn/ #cheminformatics

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Avatar RSC_CICAG @rsc_cicag ·
3 Feb

Don't forget to register for @RSC_BMCS Conformation Design in #DrugDiscovery conference on 3rd March! … #chemistry #medicinalchemistry #NMR #computationalchemistry #biologists

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Avatar Rowan @rowansci ·
31 Jan

RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simulation tools.

Starting from RDKit, it's non-trivial to simulate pKa, optimize conformers w/ ML, score tautomers, &c. There are many posts like this:

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Avatar Chris Swain @macinchem ·
31 Jan

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon. https://macinchem.org/2025/01/31/tabpfn-on-apple-silicon/

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