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Month: May 2025

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Macinchem Blog

Open Molecules 2025 (OMol25)

25 May 202525 May 2025 chris

Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the ωB97M-V/def2-TZVPD level of theory, representing billions

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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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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Vortex script to change display of workspace

18 May 20255 June 2025 chris

Sometimes when you import a dataset into a Vortex workspace the default display can be not ideal. For example I imported this CDK7 dataset from

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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

Reaction prediction

5 May 20255 May 2025 chris

As a chemist reaction prediction has always been of interest, and I’ve been following the series of articles by Alex Clark with interest. There are

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Macinchem Blog Other Tips

SureChEMBl update

4 May 2025 chris

If you have been trying to access patent data via SureChEMBL recently you will be very aware that the team have been struggling to provide

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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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Recent Posts

  • Q-Chem 6.3 released
  • Apple WWDC 2025
  • Open Molecules 2025 (OMol25)
  • Datagrok platform
  • ChemDoodle Web Components v11 is Available
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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

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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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