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Category: Macinchem Blog

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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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Hints and Tutorials Macinchem Blog

PyScript

29 April 202329 April 2023 chris

This looks an interesting project, run python in your HTML. PyScript is a framework that allows users to create rich Python applications in the browser

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Macinchem Blog Science Apps

MolPainter and MolSolvator

22 April 202322 April 2023 chris

MolPainter is a novel GUI tool for constructing layered molecular systems represented using PDB files, it can be used to construct multilayer molecular systems. MolPainter

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Macinchem Blog Science Apps

alvaScience updates

20 April 202322 April 2023 chris

alvaBuilder v1.0.10: alvaDesc v2.0.16: alvaModel v2.0.8: alvaMolecule v2.0.6: alvaRunner v2.0.8:

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Posts pagination

Previous 1 … 32 33 34 … 36 Next

  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Burette Updated

    Burette is a macOS desktop app and Quick Look extension for molecular previews: Mol* 3D, xyzrender SVG, and RDKit grids. There is a review of Burette here it can...
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    Avogadro Updated

    Avogadro is an advanced open source molecular editor and visualization tool. Download and installation instructions are here...
  • View post by on Bluesky

    @macinchem.bsky.social 2 weeks

    OpenBind Blind Challenge: Zika virus NS2B-NS3 protease

    On October 14th the OpenBind Blind Challenge was launched, the target is the Zika virus NS2B-NS3 protease. This challenge focuses on predicting how...
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    An Updated Jupyter Notebook for docking

    In 2020 as a result of lockdown I was asked to help create a course for MRes students as an introduction to computer-aided drug design [DOI] that they all...
  • View post by on Bluesky

    @macinchem.bsky.social 3 weeks

    Icms2yield AI-Predicted Full-Spectrum UV Correction Factors: An Analyte-Standard-Free Framework for Reaction Yield Quantification

    https://macinchem.org/2026/10/13/icms2yield-ai-predicted-full-spectrum-uv-correction-factors-an-analyte-standard-free-framework-for-reaction-yield-quantification/
Last updated 10 minutes ago

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  • ChemDraft an open-source chemical drawing package
  • A couple of interesting posts
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