Macs in Chemistry

Insanely Great Science

Making a Random Selection

 

Sometimes it is the simplest scripts that prove to be the most useful, the most downloaded AppleScript on the site is the one that simply prints the text on the clipboard.

I regularly need to select a specified number of molecules in a random fashion and this script does just that. Import a sdf file containing structures into Vortex and run the script to make a random selection.

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Full details here….


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Mobile Science Update

 

The mobile science section is now up and running, and is slowly getting more views.

Just to emphasise that you don't need to log in to search, simply type in your query and hit search.

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For example searching for "Viewer" results in 55 hits found and you can further refine your search.

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Each App has a detailed description and a link to the iTunes App Store for download, shown below Elemental.

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As ever always happy to hear about possible additions to the site.


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Which versions of Mac OS and iOS are in use?

 

I'm occasionally approached by developers asking about the versions of Mac OS or iOS the visitors to the site are using. Whilst you can get general information from sites like NetMarketShare or Mixpanel I guess it is useful to know what versions scientists might be using.

Over the last month the operating systems used by visitors are 60% Mac, 21% Windows, 12% iOS, 4% Linux, 2.8% Android.

Of the Mac users, 43% are now using 10.14 (Mojave), 35% 10.13 with all older versions each well below 10%

For the visitors using iOS, 71% are using 12.x, and 16% using 11.x

These figures would suggest that visitors to the site are probably among the early adopters, and that Chemistry software developers should try and ensure they support the latest versions of operating systems as early as possible.


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LigandScout 4.3 released

 

Inte:Ligand have just announced the release of LigandScout 4.3.

The LigandScout software suite comprises the most user friendly molecular design tools available to chemists and modelers worldwide. The platform seamlessly integrates computational technology for designing, filtering, searching and prioritizing molecules for synthesis and biological assessment.

ph4hilite

This is a significant update and expands LigandScout's molecular dynamics support. This update also now includes halogen binding as a new pharmacophoric element. In addition plotting has received an upgrade.

Furthermore, LigandScout 4.3 Expert introduces a completely new set of features summarized under the term Remote Execution. It is now possible to screen large compound libraries on remote High Performance Computing directly from within the graphical LigandScout user interface.

It can be downloaded here http://www.inteligand.com/ligandscout4/downloads/LigandScout43macos20181012.dmg

You can read about the technology behind LigandScout here DOI and there is a review of an earlier version here.

In addition there are now over 40 LigandScout nodes for KNIME.

KNIME Analytics Platform is the open source software for creating data science applications, workflows and services. Intuitive, open, and continuously integrating new developments, KNIME makes understanding data and designing data science workflows and reusable components accessible to everyone.

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BBEdit 12.5 released

 

BBEdit 12.5 requires Mac OS X 10.12.6 or later, and is compatible with macOS 10.14 "Mojave".

If you are using macOS 10.13 "High Sierra", please make sure that you have updated to the latest available OS version (10.13.6 or later).

If you are using macOS 10.14 "Mojave", please make sure that you have updated to the latest available OS version (10.14.1 or later).

There are a number of new additions

  • There is a new command on the "Go" menu: "Commands...". This brings up a modal panel which lists everything that you can do from a menu in BBEdit: menu commands, clippings, scripts, stationery, text filters, as well as open text documents and recent file.
  • You can now generate lipsum, using the "Lorem Ipsum" command on the Insert submenu of the Edit menu.
  • Added support for Grep patterns to Canonize. This can be turned on using the check box in the "Canonize" dialog box; or by using a mode line in a Canonize data file.
  • Multi-File Search results windows now get a "reload" button, which you can use to repeat the search using the same settings.

Full details are in the release notes.


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