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Month: June 2024

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Macinchem Blog Science Apps

Clipboard-to-SMILES-Converter

28 June 202428 June 2024 chris

I first mentioned this utility back in March and I’ve been using it since then and I have to say I find it invaluable. Clipboard-to-SMILES-Converter

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Macinchem Blog

ChEMBL 15 Year Symposium 

25 June 2024 chris

I’m sure many people have used ChEMBL at some point or other and it is great to see a 15 year celebration. it is also

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Macinchem Blog Uncategorised

Latest Cache Challenge

17 June 202417 June 2024 chris

The latest (6th) Cache challenge has been released. The target is SETDB1 Participants are asked to find molecules occupying one or multiple subcavities of the

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Macinchem Blog Science Apps

ChimeraX updated

14 June 202414 June 2024 chris

UCSF ChimeraX version 1.8 has been released, and can be downloaded here. https://www.rbvi.ucsf.edu/chimerax/download.html This update includes – show worm depictions of attribute values (B-factor, conservation,

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Macinchem Blog Science Apps

MolX viewer

12 June 202412 June 2024 chris

Another molecule viewer, MolX viewer from Genophore is an intuitive biomolecule and small molecule viewer. https://genophore.com/app/protein_structures/standalone_molx/ The standalone viewer is pretty fully featured, but there

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Macinchem Blog Uncategorised

Apple Intelligence an approach to AI privacy?

11 June 202411 June 2024 chris

This weeks WWDC gave details of upgrades to the various operating systems. Great to see the calculator make it to the iPad at last, the

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Macinchem Blog Science Apps

Molsoft ICM-Pro update and new products

9 June 20249 June 2024 chris

The ICM-Pro + VLS software has undergone significant updates and improvements in its built-in functionalities for modeling, docking, GUI, and visualization. These enhancements include pre-built

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Hints and Tutorials Macinchem Blog Science Apps

Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints

4 June 20244 June 2024 chris

An interesting alternative to hash-based folding on arXiv. https://arxiv.org/abs/2403.17954 Code is on GitHub https://github.com/MarkusFerdinandDablander/ECFP-substructure-pooling-Sort-and-Slice

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Macinchem Blog Software Reviews

Sire paper out.

1 June 20241 June 2024 chris

Sire is a Python/C++ library that is used both to prototype new algorithms and as an interoperability engine for exchanging information between molecular simulation programs.

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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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