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Month: February 2024

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Macinchem Blog

Molecular Simulations for Chemistry

27 February 202427 February 2024 chris

I was just looking at the fabulous lineup of speakers for the Molecular Simulations in Chemistry Meeting on 14th June 2024 at Burlington House, London,

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Macinchem Blog

7th Artificial Intelligence in Chemistry Conference

23 February 202423 February 2024 chris

The 7th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry conference will take place from Monday-Wednesday, 16th – 18th September 2024 at Churchill College, Cambridge, UK.

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Macinchem Blog

Molecular shape based similarity

22 February 202415 March 2024 chris

Whilst shape-based complementarity between a ligand and the protein active site are critical for high affinity binding there are very few high performance methods. This

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Macinchem Blog

Conformational Design in Drug Discovery 2024 Conference

20 February 202420 February 2024 chris

Still time to register, great lineup of speakers. https://www.rscbmcs.org/events/conformationaldesign24/

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Macinchem Blog Science Apps

The latest beta of the InChI is now available on GitHub 

19 February 202420 February 2024 chris

This is the first version following transition of the codebase to GitHub, https://github.com/IUPAC-InChI/InChI/releases The change log is available here https://github.com/IUPAC-InChI/InChI/blob/v1.07-beta.3/INCHI-1-DOC/CHANGELOG.md Note they are proposing a

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Macinchem Blog

BBEdit updated to 15.0.1

17 February 202417 February 2024 chris

Everyone’s favourite text editor has been updated BBEdit. Full details of the release notes are available here

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Macinchem Blog

The Development of the Chemist’s Notebook

12 February 202417 February 2024 chris

An interesting meeting organised by the RSC Historical Society, “The Development of the Chemist’s Notebook”, 13th March 2024, Burlington House, Piccadilly, London. Programme: 10.30 Coffee10.50 Welcome11.00 Michael

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Macinchem Blog

The Chemical Structure Association grants for 2024

12 February 202412 February 2024 chris

The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research. 

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Hints and Tutorials Jupyter Notebook Macinchem Blog

Some new ways to speed RDKit calls up using multiple threads

11 February 202411 February 2024 chris

Another tutorial from Greg Landrum, focussing on how to take advantage of modern multithreaded CPUs. https://greglandrum.github.io/rdkit-blog/posts/2024-02-11-more-multithreading.html Looking at Generating fingerprints, Molecular standardization, Conformer generation, RMSD

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Macinchem Blog

Cambridge Cheminformatics Network Meeting 21 Feb 2024

9 February 202410 February 2024 chris

Just thought I would mention that the 3 speakers for the next Cambridge Cheminformatics Network Meeting 21 Feb 2024 meeting have now been finalised so

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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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Avatar RSC BMCS @rsc_bmcs ·
29 Apr

🧪 Final Call: Poster Abstracts Due This Friday! 🧪

Don't miss your chance to present at the upcoming AI in Chemistry event! We're inviting submissions for poster abstracts until Friday 2nd May!

📅 Deadline for poster abstracts: Friday 2nd May, 2025
🔗 Submit here:…

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Avatar Chris Swain @macinchem ·
24 Apr

Using JDBC with Vortex https://macinchem.org/2025/04/24/using-jdbc-with-vortex/

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Avatar Chris Swain @macinchem ·
18 Apr

The latest update to MayaChemTools https://macinchem.org/2025/04/09/mayachemtools-updated-2/ has been updated!

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