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Tag: MOE

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Macinchem Blog Science Apps

MOE now runs on macOS Tahoe!

9 March 202614 March 2026 chris

Just got this message. We’re happy to announce the release of macOS-native MOE 2024.0604 for macOS Tahoe, also compatible with Big Sur and later versions

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Macinchem Blog Science Apps

MOE updated

18 August 202418 August 2024 chris

The integrated molecular design platform MOE 2024.06 has been released. New features include: * Capture – Document and Share Design Sessions * Pharmacophore-guided High-throughput Biologics Virtual

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Reviews Science Apps Software Reviews

A Review of MOEsaic

22 March 20231 April 2023 chris

If you have installed MOE from Chemical Computing Group you might not be aware that it comes with a web server that provides a web interface to

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Macinchem Blog Reviews Science Apps Software Reviews

Review of MOE 2018.01

22 March 20231 April 2023 chris

The 2018.01 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes. Mac OSX 10.6 and Windows XP

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Data Analysis Tools Other Tips

Virtual screening/Docking workflow

11 March 20234 February 2026 chris

Whilst high-throughput screening (HTS) has been the starting point for many successful drug discovery programs the cost of screening, the lack of accessibility of a

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Hints and Tutorials Vortex Scripts

Using MOE to dock ligands selected in Vortex

11 March 202329 June 2023 chris

One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web

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Hints and Tutorials Vortex Scripts

Vortex using MOE listener

11 March 20237 May 2023 chris

One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web

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Hints and Tutorials Vortex Scripts

Vortex Script Interacting with MOE using SOAP

11 March 202311 October 2023 chris

In a earlier script we looked at using the command line tool sddesc from Chemical Computing Group to calculate a number of molecular descriptors and then import them

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Hints and Tutorials Vortex Scripts

Vortex script using MOE to calculate properties

6 March 202321 June 2023 chris

MOE from Chemical Computing Group is probably best known as a graphical user interface to a suite of computational chemistry tools, whilst this is indubitably the means

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  • View post by on Bluesky

    @macinchem.bsky.social 16 hours

    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 2 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/
  • View post by on Bluesky

    @macinchem.bsky.social 1 week

    RSC CICAG Chemical Structure Representations Meeting 2026 

    We do have a lot of different molecular file format, from simple line notations like SMILES to cartesian coordinates (.xyz) to .trexio...

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  • 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
  • RSC CICAG Chemical Structure Representations Meeting 2026 
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