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Year: 2025

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Hints and Tutorials Macinchem Blog

XQuartz and macOS Tahoe

18 September 202518 September 2025 chris

A couple of readers have mentioned issues with using XQuartz after upgrading to macOS Tahoe. Looking on GitHub there are a couple issues. https://github.com/XQuartz/XQuartz/issues/446 https://github.com/XQuartz/XQuartz/issues/438

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Hints and Tutorials Macinchem Blog

nvMolKit: a core set of GPU-accelerated RDKit functions

11 September 202518 September 2025 chris

An interesting post from Nvidia. nvMolKit, is a standalone, GPU-accelerated library that delivers 1-4 orders of magnitude of acceleration across five key functions: Morgan Fingerprinting,

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Macinchem Blog

Assistant Professor opportunity at Cambridge University

11 September 202511 September 2025 chris

An exciting opportunity. Applications are invited for a University Assistant Professor to work in the area of theoretical chemistry, broadly defined, to be taken up

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Hints and Tutorials Macinchem Blog Science Apps

KNIME in cheminformatics

25 August 202511 September 2025 chris

A recent excellent blog post highlighted the use of a KNIME workflow. KNIME https://www.knime.com is a workflow platform that can be used for many cheminformatics

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Macinchem Blog

Isambard-AI and Dawn AIRR supercomputers: Rapid Access route

18 August 2025 chris

Up to 20,000 graphics processing unit (GPU) hours on the Isambard-AI and Dawn AI Research Resource (AIRR) supercomputers is available per project, to be used

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Macinchem Blog meetings

AI meetings in Cambridge

18 August 2025 chris

Two free meetings at the start of September. Full details here https://www.c-inf.net and on the 4th September The first event of Michaelmas term with two

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Hints and Tutorials Macinchem Blog Science Apps

ORCA Python Interface

16 August 2025 chris

The ORCA Python Interface (OPI) is a Python library to create input and parse output of ORCA. It is designed as an open source community effort

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Data Analysis Tools Hints and Tutorials Macinchem Blog Vortex Scripts

Selecting random clusters from a large dataset in Vortex

18 July 2025 chris

When making selections from large datasets it is worth mentioning that as datasets get larger a simple random selection is often the best (and quickest)

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Applescript Hints and Tutorials Macinchem Blog

Using ChemDraw as input for Boltz docking

11 July 202511 July 2025 chris

A recent paper described Boltz-1: Democratizing Biomolecular Interaction Modeling https://www.biorxiv.org/content/10.1101/2024.11.19.624167v2 Boltz-1, an open-source deep learning model incorporating innovations in model architecture, speed optimization, and data processing

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Macinchem Blog

CCL closure

10 July 202510 July 2025 chris

Just got this email  On Tue, Jul 8, 2025, 10:13 PM Jan Labanowski jasienku|a|gmail.com <owner-chemistry..ccl.net> wrote: Dear CCL Subscribers, CCL Closure With some melancholic feelings I need

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  • nvMolKit: a core set of GPU-accelerated RDKit functions
  • Assistant Professor opportunity at Cambridge University
  • KNIME in cheminformatics
  • Isambard-AI and Dawn AIRR supercomputers: Rapid Access route
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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 https://www.cambridgemedchemconsulting.com/news/index_files/493ba583ffb0ec070bb5caf6d7fa9bff-578.html

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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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