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Category: Macinchem Blog

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Macinchem Blog

Urgent report for KNIME users on Apple Silicon

19 March 202419 March 2024 chris

To all KNIME Analytics Platform users on macOS on Apple Silicon processors M1, M2, and M3: We were informed about a problem introduced by the

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Macinchem Blog Science Apps

Rowan improves security.

15 March 202415 March 2024 chris

The latest Rowan newsletter highlights security. https://rowansci.substack.com/p/taking-security-seriously In particular, they have improved the internal security to protect data in submitted jobs. You can read more

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Macinchem Blog

Molecular Simulations for Chemistry 2024

14 March 202423 March 2024 chris

Registration is open for the Molecular Simulation in Chemistry and in particular it is open for poster abstract submission. This is a great opportunity for

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Macinchem Blog

RDKit UGM 2024

13 March 202415 March 2024 chris

Registration for the 2024 RDKit UGM, being held from 11-13 September at the ETH in Zurich, Switzerland, is now open. https://www.eventbrite.com/e/13th-rdkit-ugm-2024-tickets-860637719587 The UGM will be

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Macinchem Blog Uncategorised

External Hard Drives for Mac Studio updated

10 March 202430 November 2025 chris

I have a large collection of structural databases, these range from vendor catalogues, to copies of various tranches of Zinc to copies of all proteins

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Macinchem Blog Science Apps

Rowan calculates pKa

8 March 202410 March 2024 chris

A couple of months ago I published a post describing Rowan a web native quantum chemistry package. I just noticed there is an update that

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Macinchem Blog Science Apps

RoseTTAFold All-Atom is published

8 March 20248 March 2024 chris

I suspect many people have been anticipating this, whilst AlphaFold was a great step forward in predicting protein 3D structure it did have significant limitations.

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Macinchem Blog

Command Line tools updated

6 March 202415 March 2024 chris
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Macinchem Blog Science Apps Software Reviews

CMD + V for chemistry: Image to chemical structure conversion directly done in the clipboard

2 March 20242 March 2024 chris

This is very cool. Clipboard-to-SMILES Converter (C2SC), is a macOS application that directly converts molecular structures from the clipboard. The app focuses on seamlessly converting

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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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  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    AIRR compute opportunity: AI open access

    This opportunity is open to UK-based researchers and artificial intelligence (AI) developers from academia, industry, public sector or other organisations. This funding...

    https://macinchem.org/2026/06/04/airr-compute-opportunity-ai-open-access/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    ChEMBL 37 is out

    The latest update of the ChEMBL database is out. There are now nearly 3 million structures, 2 million assays covering over 18,000 targets. One of the big updates has...

    https://macinchem.org/2026/05/30/chembl-37-is-out/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    9th Artificial Intelligence in Chemistry Symposium

    When Nathan Brown and I first discussed a proposed Artificial Intelligence in Chemistry meeting a decade ago we were concerned that the event might not...

    https://macinchem.org/2026/05/28/9th-artificial-intelligence-in-chemistry-symposium/
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    TabPFN-3: Technical Report

    I've written about TabPFN previously https://macinchem.org/2025/02/06/looking-at-tabpfn/ and I see a technical report has just been published. https://priorlabs.ai/technical-reports/tabpfn-3 TabPFN is a...

    https://macinchem.org/2026/05/18/tabpfn-3-technical-report/
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    Building a 3D Pharmacophore Model from PDB Data: A free Python Workflow

    https://www.linkedin.com/feed/update/urn:li:activity:7461059877155631105 A fantastic step-by-step breakdown of an...
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