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Author: chris

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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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Macinchem Blog meetings

Royal Society of Chemistry grants

24 June 2025 chris

The Royal Society of Chemistry provide a variety of grants and perhaps one of the most useful are the Researcher Development and Travel Grant. Designed

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Hints and Tutorials Macinchem Blog Science Apps

Boltz on Apple Silicon

17 June 202518 June 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

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    Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.

    https://macinchem.org/2025/10/08/use-the-foundation-models-framework-to-access-the-on-device-llm-that-powers-apple-intelligence/
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    OpenADMET Challenge

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    MayaChemTools updated

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    This looks interesting, binding free energy calculations macinchem.org/2025/09/29/b...

    BindFlow – Macs in Chemistry

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    BindFlow

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