Macs in Chemistry

Insanely Great Science

The Medicinal Chemistry Toolkit updated


The Medicinal Chemistry Toolkit app is a suite of resources to support the day to day work of a medicinal chemist. Based on the experiences of medicinal chemistry experts, we developed otherwise difficult-to-access tools in a portable format for use in meetings, on the move and in the lab. The app is optimised for iPad and contains calculator functions designed to ease the process of calculating values of: Cheng-Prusoff; Dose to man; Gibbs free energy to binding constant; Maximum absorbable dose calculator; Potency shift due to plasma protein binding; Log D vs pH curves; Attrition Modeller, Drug-drug interactions.

What's New in Version 1.1 New (December 2014): Three additional functions: LogD vs pH curves, Attrition modeller and Drug-drug interactions.


Mac OSX version poll


A couple of developers have contacted me with the question about which versions of Mac OS X scientists seem to be using and I thought it might be useful to try and get a feel for usage.

The page detailing the compatibility of scientific applications under Yosemite (Mac OS X 10.10.x) has proved to be very popular, with over 6,000 hits to date. Looking at the website stats for this month Mac OS X 10.10 accounts for 65% of the desktop visitors and 10.9 for a further 23%. The remainder is split pretty evenly over 10.8 to 10.4. The poll below gives you a chance to provide additional evidence and I’ll pass the results back to the developers.

What version of Mac OS X are you using?
Poll Maker

Thanks for taking the time to vote and please pass the link on so we can get as broad a coverage as possible.


MOE updated


The molecular modelling platform MOE 2014.09 has been updated, some of the new features in MOE include:

  • MOE Project for Organizing SBDD Data
  • Focused Protein and Antibody Libraries - Virtual Phage Display
  • Quantum Mechanical Refinement of Conformations and Energy Minimization
  • Template Forced Docking and Molecular Superposition
  • Non-natural Amino Acid Support for Protein and Peptide Design
  • Specialized Protein Family Databases and Search Interface

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 SVL (Scientific Vector Language).

There are several reviews of the previous versions of MOE here


CodeRunner 2


I just noticed that an update to CodeRunner has been released. CodeRunner 2 is a complete overhaul of the original app and in addition to a host of new features also brings support for Yosemite. CodeRunner can run code in 20 languages out-of-the-box, and can be easily extended to run code in any other language. Adding a language is as easy as entering its terminal command.


Chemistry Keyboard updated


The specialized Keyboard Extension Chemistry Keyboard has been updated.

What's New in Version 1.0.1 • Landscape keyboard now has a lower case Greek character map. • Moved Grid of Elements to bottom of keyboard and improved its gesture handling • Dark Keyboard had been blanking out the element grid. • Search results were sometimes mislabeling temperatures as °C instead of K. • Search results would occasionally include garbage strings.

There are many more apps for iOS on the Mobile Science site