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Month: March 2025

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Hints and Tutorials Macinchem Blog

Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery

31 March 202531 March 2025 chris

Whilst there are a number of chemistry aware spreadsheets Vortex, Stardrop, Datawarrior, InstantJChem, molsoft etc. many people still use Excel or Google sheets. Vexo is

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Macinchem Blog meetings

 Cambridge Cheminformatics Meeting on 23 April 2025

31 March 202531 March 2025 chris

Programme A Day in the Life of a Chief Data Science Officer: Making Data-Driven Decisions in Drug Discovery Layla Hosseini-Gerami, Ignota Labs https://www.ignotalabs.ai Targeting the

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Macinchem Blog Uncategorised

UK researcher high performance computing facilities: spring 2025

25 March 202525 March 2025 chris

This opportunity provides an open and flexible route to computational support for high quality projects across the entire UK Research and Innovation (UKRI) remit. Details

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Macinchem Blog meetings

Researcher Collaborations Grant

18 March 202525 March 2025 chris

RSC Researcher Collaborations Grant enables researchers to establish and develop national, international, interdisciplinary and cross-sector collaborations and networks. RSC members can apply for funding to

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Hints and Tutorials Science Apps

Checkmol

8 March 202525 March 2025 chris

Checkmol is a command-line utility program which reads molecular structure files in different formats and analyzes the input molecule for the presence of various functional groups

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Hints and Tutorials Jupyter Notebook Macinchem Blog Science Apps Vortex Scripts

Using DILIpred

2 March 2025 chris

Drug-induced liver injury (DILI) is a significant concern in drug discovery, in particular because it might only be observed late in large clinical studies, after

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  • View post by on Bluesky

    @macinchem.bsky.social 18 hours

    Generation of MedChem-similar Molecules

    A recent paper on ChemRxiv https://chemrxiv.org/doi/10.26434/chemrxiv-2025-9c1v6 describes ANNalog a transformer-based sequence-to-sequence generative model trained on pairs of...

    https://macinchem.org/2026/04/17/generation-of-medchem-similar-molecules/
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    A few upcoming meetings that may be of interest

    Cambridge Cheminformatics Meeting Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries...

    https://macinchem.org/2026/04/15/a-few-upcoming-meetings-that-may-be-of-interest/
  • View post by on Bluesky

    @macinchem.bsky.social 4 days

    iNMR updated 7.1.1 released

    iNMR is a fantastic app for NMR spectroscopy, it has been around for over 20 years and gets better with every release. It has been compiled for the Apple...

    https://macinchem.org/2026/04/14/inmr-updated-7-1-1-released/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    Cambridge Cheminformatics Network Meeting

    Cambridge Cheminformatics Meeting, 22 April 2026 *** AI Agents for Omics *** Chemical Space Docking for Billion-Sized Libraries *** Quantum Chemistry for Protein-Ligand...
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon

    I've previously written about mlxmolkit in particular for clustering where see a 40-fold improvement in speed. The toolkit has now...

    https://macinchem.org/2026/04/08/mlxmolkit-gpu-accelerated-molecular-toolkit-on-apple-silicon/

Recent Posts

  • Generation of MedChem-similar Molecules
  • A few upcoming meetings that may be of interest
  • iNMR updated 7.1.1 released
  • Cambridge Cheminformatics Network Meeting
  • mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon
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  • Generation of MedChem-similar Molecules
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  • iNMR updated 7.1.1 released
  • Cambridge Cheminformatics Network Meeting
  • mlxmolkit — GPU-accelerated molecular toolkit on Apple Silicon
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