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Month: May 2023

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Macinchem Blog

7 June 2023 Cambridge Cheminformatics Network Meeting

30 May 202330 May 2023 chris

In person at the Cambridge Crystallographic Data Centre on Union Road, Cambridge. 7 June 2023, 4-5.30pm UK time. Social event afterwards at the Alma.Registration (for Zoom

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Data Analysis Tools Hints and Tutorials Macinchem Blog

Scikit-LLM: Sklearn Meets Large Language Models

24 May 202324 May 2023 chris

I just stumbled across this and I thought I’d share it. Seamlessly integrate powerful language models like ChatGPT into scikit-learn for enhanced text analysis tasks.

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Macinchem Blog Science Apps

Quantum Chemistry Package for Maple 2023

18 May 202318 May 2023 chris

The 2023 Package has significant new features and enhancements including:    New Subpackage for Quantum Computing   Literature Search via 40+ Million Articles   Fly-through Molecule Animations   Custom Hamiltonians in Variational

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Macinchem Blog Science Apps

ChemDoodle 2D v12 is Unveiled

15 May 202315 May 2023 chris

iChemLabs have just announced the release of the hugely popular ChemDoodle 2D v12. https://ichemlabs.com/news/read?post=cd12_released ChemDoodle 2D v12 presents a new, refreshed interface. We took a

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Macinchem Blog Science Apps

UCSF ChimeraX version 1.6.1 has been released

11 May 202311 May 2023 chris

Updates since version 1.5 (Nov 2022) include: – ESMFold protein structure prediction and residue-residue error plot– Add Charge GUI– Dock Prep GUI to repair side

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Macinchem Blog Other Tips

Using GitHub Copilot within Xcode

5 May 20235 May 2023 chris

GitHub Copilot uses the OpenAI Codex to suggest code and entire functions in real-time, right from your editor. https://github.com/features/copilot Whilst I’m hoping that Apple will

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Macinchem Blog Science Apps

RDKit updated 2023_03_1 (Q1 2023) Release

2 May 20232 May 2023 chris

Full details here https://github.com/rdkit/rdkit/releases/tag/Release_2023_03_1 Installation injstructions https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md

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Recent Posts

  • Use the Foundation Models framework to access the on-device LLM that powers Apple Intelligence.
  • OpenADMET Challenge
  • MayaChemTools updated
  • BindFlow
  • ChEMBL 36 is out
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    @macinchem.bsky.social 2 hours

    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

    https://macinchem.org/2025/10/05/openadmet-challenge/
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    @macinchem.bsky.social 7 days

    MayaChemTools updated

    https://macinchem.org/2025/10/02/mayachemtools-updated-3/
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    @macinchem.bsky.social 1 week

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

    BindFlow – Macs in Chemistry

    macinchem.org

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    @macinchem.bsky.social 1 week

    BindFlow

    https://macinchem.org/2025/09/29/bindflow/

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