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Author: chris

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Science Apps Software Reviews Spectroscopy

MOE 2012 Review

17 March 202322 October 2024 chris

MOE 2012.10 was recently released and I’ve now found time to have a look at it. After installation a couple of things are immediately apparent, a

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Reviews Science Apps Software Reviews

MOE 2011 Review

17 March 202311 October 2023 chris

The 2011.10 release of Chemical Computing Group’s Molecular Operating Environment (MOE) software includes a number of new features, enhancements and changes, I’ve had a quick look at

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Reviews Science Apps Software Reviews

MOE 2010.10 Release review

17 March 20238 June 2023 chris

I’ve been using the latest update to MOE from Chemical Computing Group for a while now and i thought I’d post a few impressions. The published new

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Reviews Science Apps Software Reviews

MOE Review (2009.10 release)

17 March 202315 September 2023 chris

I’ve been using the latest update to MOE from Chemical Computing Group for a while now and i thought I’d post a few impressions. Perhaps the most

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Reviews Science Apps Software Reviews

MOE 2009 update

17 March 20237 May 2023 chris

Some time ago I wrote a review of MOE the molecular modelling package from Chemical Computing Group, recently CCG announced and update and I thought it would be

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Reviews Science Apps Software Reviews

A Review of MOE (Molecular Operating Environment) 

17 March 202315 April 2023 chris

MOE is a software system designed to support Cheminformatics, Molecular Modelling, Bioinformatics, Virtual Screening, Structure-based-design and can be used to build new applications based on

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Macinchem Blog Science Apps

Vienna Ab initio Simulation Package (VASP) on Apple Silicon

17 March 20238 June 2023 chris

The Vienna Ab initio Simulation Package, better known as VASP, has been compiled on Apple Silicon. The instructions can be found on GitHub https://gist.github.com/janosh/a484f3842b600b60cd575440e99455c0 The

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Macinchem Blog Science Apps

ChimeraX 1.5

16 March 20235 May 2023 chris

Available for download https://www.rbvi.ucsf.edu/chimerax/download.html Open the downloaded DMG file and drag ChimeraX to your Applications folder. Includes native versions for M2, M1 and Intel Macs.

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Data Analysis Tools Macinchem Blog Science Apps

Gephi 0.10 released

16 March 202321 June 2023 chris

Gephi 0.10.0 is here! Download it from https://gephi.org, now supports Apple Silicon, It loads much faster and complex operations such as layouts run smoother. Gephi is

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Data Analysis Tools Macinchem Blog Science Apps

pro Fit data analysis

16 March 202325 May 2023 chris

pro Fit, a macOS application for curve fitting (linear and nonlinear regression), plotting, and data analysis for macOS. It runs natively on both Apple Silicon

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    @macinchem.bsky.social 16 hours

    Vortex script using BioTransformer

    Prediction of the metabolism of small molecules is very challenging and so having a variety of different tools is always useful. I've previously written Vortex scripts to use SMARTCyp...

    Vortex script using BioTransformer

    Prediction of the metabolism of small molecules is very challenging and so having a variety of different tools is always useful. I've previously written Vortex scripts to use SMARTCyp and...

    macinchem.org

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    @macinchem.bsky.social 3 days

    BBEdit updated

    BBEdit everyone's favourite text editor has been updated to 15.5.5 This update contains only fixes for reported symptoms. Please see the release notes for previous versions for details on what is...

    https://macinchem.org/2026/02/20/bbedit-updated/
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    @macinchem.bsky.social 3 days

    AI Club for Biomedicine

    Well it was standing room only at the last nights Cambridge Cheminformatics Network meeting Co-folding special. Many thanks to all the speakers I'm sorry we did not have time...

    https://macinchem.org/2026/02/19/ai-club-for-biomedicine-2/
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    @macinchem.bsky.social 5 days

    Apple Event March 4th 2026

    Apple today announced a "special Apple Experience" in New York, London, and Shanghai, taking place on March 4, 2026 at 9:00am ET. Interesting that it is taking place simultaneously...

    Apple Event March 4th 2026

    Apple today announced a "special Apple Experience" in New York, London, and Shanghai, taking place on March 4, 2026 at 9:00am ET. Interesting that it is taking place simultaneously in...

    macinchem.org

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    @macinchem.bsky.social 7 days

    Grant funded high-throughput screening

    Apply for funding to run a high throughput screen (HTS) using AstraZeneca’s compound library and screening robots. There are two funding opportunities per year that are open to...

    https://macinchem.org/2026/02/16/grant-funded-high-throughput-screening/

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