Macs in Chemistry

Insanely Great Science

ChemDoodle 3D update with a custom VSEPR force field

Version 6.4 includes the ability to add charges, radicals and electron pairs to atoms. This allows them to create a unique VSEPR force field which is perfect for students and instructors to use and demonstrate why certain atom centers, along with electron pairs, lead to certain shapes in molecular structures.

Full details are here https://ichemlabs.com/news/read?post=cd3d64released

vsepr

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Web apps for fragment-based drug discovery,

Fabulous workshop from the Fragalysis team, many thanks to Rachel Skyner (@rachaelskyner), Daren Fearon (@Darenfearon) and Tyler Gorrie-Stone (@tj_gorrie). More information about fragalysis at Diamond can be found here: https://fragalysis.diamond.ac.uk/viewer/react/landing.

The YouTube video of the workshop is now online https://youtu.be/uBxN8GEwmXE and the slides are available for download http://macinchem.org/Temp/Fragalysisslides.zip.

There is also an introductory Fragalysis tutorial here https://youtu.be/LVWd50CgU4g

Registration for future free workshops is open https://www.eventbrite.com/e/open-source-tools-for-chemistry-workshops-tickets-156431429617. (#OpenChem21)

These workshops are sponsored by Liverpool ChiroChem

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QuickLookProtein

QuickLookProtein is a macOS Quick Look extension to preview protein/3D structure files (PDB, SDF, CIF).

It works in all places where macOS uses Quick Look, e.g. in Finder and Spotlight. In Finder, just select the protein structure file and press Space to open Quick Look.

The rendering of the 3D structure is performed using 3Dmol.js.

The extension is packaged into a main app, whose purpose is to set a few settings used for the display of the 3D models. QuickLookProtein requires macOS Big Sur (version 11.0+).

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Some new Chemistry Apps

 

I've updated the Mobile Science site the latest addition is Periodic Table Chemistry 4 that has been optimized for iOS 13, iPadOS and watchOS 6.

periodicTable4

There are also a companion app for the Mac Periodic Table Chemistry 4 and a study app ElementCard.

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Web apps for fragment-based drug discovery,

The next RSC CICAG Open Source Tools for Chemists workshop will be held next week.

23 September 2021 14.00 – 16.00 GMT

Web apps for fragment-based drug discovery, fragalysis and more with Rachael Skyner, Diamond Light Source More information about fragalysis at Diamond can be found here: https://fragalysis.diamond.ac.uk/viewer/react/landing. fragalysis

Registration for these free workshops is now open https://www.eventbrite.com/e/open-source-tools-for-chemistry-workshops-tickets-156431429617. (#OpenChem21)

These workshops are sponsored by Liverpool ChiroChem

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