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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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  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    PyChem-Pro

    I just stumbled across this when looking for something else. It looks very interesting A pure-Python desktop application and library for chemistry and cheminformatics — molecular visualization, SMILES parsing,...

    https://macinchem.org/2026/06/11/pychem-pro-2/
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    MOE update and window management

    For a long time the computational chemistry and molecular modelling package MOE from Chemical Computing Group has required XQuartz to provide the windowing environment. With the introduction...
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    This is a fantastic meeting and we are always delighted to provide as many bursaries as needed.
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    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 2 weeks

    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/
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