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Tag: compchem

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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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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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Reviews

Cheminformatics and CompChem on Apple Silicon

18 February 202318 February 2023 chris

Cheminformatics and CompChem on Apple Silicon We all know that this new architecture is blazingly fast for video editors but what about us chemists? List of

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Reviews Software Reviews

Open Source Cheminformatics Toolkits

17 February 202322 July 2024 chris

When I wrote the article entitled A few thoughts on scientific software one of the responses I got was that people did not know about the existence

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Chris Swain Follow

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Avatar Chris Swain @macinchem ·
6 Feb

Looking at TabPFN with Polaris datasets https://macinchem.org/2025/02/06/looking-at-tabpfn/ #cheminformatics

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Avatar RSC_CICAG @rsc_cicag ·
3 Feb

Don't forget to register for @RSC_BMCS Conformation Design in #DrugDiscovery conference on 3rd March! … #chemistry #medicinalchemistry #NMR #computationalchemistry #biologists

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Avatar Rowan @rowansci ·
31 Jan

RDKit is the standard software for cheminformatics, but RDKit doesn’t integrate naturally with high-accuracy chemistry simulation tools.

Starting from RDKit, it's non-trivial to simulate pKa, optimize conformers w/ ML, score tautomers, &c. There are many posts like this:

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Avatar Chris Swain @macinchem ·
31 Jan

Tabular Prior-data Fitted Network (TabPFN), a tabular foundation model on Apple Silicon. https://macinchem.org/2025/01/31/tabpfn-on-apple-silicon/

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