Macs in Chemistry

Insanely Great Science

iOS12 adoption

 

The adoption of iOS is being monitored by mixpanel and it currently stands at around 20%. Rather slower uptake than iOS11 but it looks like there is a clean transition from iOS11 to iOS12.

ios12adoption

The comparison with Android OS adoption is interesting.

androidOSadoption


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Reenabling Extensions after Safari 12 update

 

The latest update to Safari (Version 12) brings a range of features intended to improve online security and privacy. Unfortunately one of the consequences is that only Safari Extensions available from the App Store are enabled and you will get a message that Safari no longer supports unsafe extensions and you are directed to the App Store.

extension

Whilst I'm sure that extensions from major developers will migrate to the App Store I suspect that those Extensions provided by scientists may well not make the transition. This is a shame because some are very useful. However you can build the extension yourself to get around the problem.

This tutorial shows how to extract the code from an existing extension and then build it using Extension Builder.



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Installing Cheminformtics packages on a Mac

 

A while back I wrote a very popular page describing how to install a wide variety of chemiformatics packages on a Mac, since there have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I've decided to rewrite the page on installing the missing packages using Anaconda.

I've also included a list of quick demos so you can everything is working as expected.

Full details are here

Packages include:

  • OpenBabel
  • RDKit
  • brew install cdk
  • chemspot
  • indigo
  • inchi
  • opsin
  • osra
  • pymol
  • oddt

In addition to gfortran and a selection of developers tools.

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iChemLabs and SciFinder-n

 

Just got this update from iChemLabs the developers of ChemDoodle.

"iChemLabs customized one of the leading chemistry sketchers and graphics drawing tools for the new SciFindern interface,” said Kevin Theisen, President, iChemLabs, LLC. “Our collaboration with CAS has been very successful in helping researchers develop and visualize better chemical structures more rapidly within SciFindern, and we look forward to continuing to provide SciFindern users with this best-in-class experience.”


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Open Source Cheminformatics Tookits

 

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 of open-source chemistry toolkits so I thought I'd publish a page that hopefully prevent stop people reinventing the wheel. Here are four open-source toolkits that I'm aware of and if I've missed any, my apologies and send me details. Listing of Open-source cheminformatics toolkits


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