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Author: chris

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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 2 days

    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 4 days

    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...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    September Meetings

    If you are coming to the 9th RSC-CICAG / RSC-BMCS Artificial Intelligence in Chemistry meeting in Cambridge 2-4 September 2026. You might also be interested in the Cambridge Cheminformatics...

    https://macinchem.org/2026/05/11/september-meetings/
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    OpenBind’s First Data and Model Release

    Lack of data has hampered the building of models to accurately predict binding affinity so I'm sure everyone is super excited to see the first tranche of data from...

    https://macinchem.org/2026/05/07/openbinds-first-data-and-model-release/
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    Quantum Computing in Chemistry Conference

    RSC CICAG Quantum Computing in Chemistry: Current Capabilities and the Road to UtilityThursday 19th November 2026, Burlington House, London, UK...

Recent Posts

  • TabPFN-3: Technical Report
  • Building a 3D Pharmacophore Model from PDB Data: A free Python Workflow
  • September Meetings
  • OpenBind’s First Data and Model Release
  • Quantum Computing in Chemistry Conference
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