Automating tasks in protein structure determination with the Clipper Python module

Stuart McNicholas, Tristan Croll, Tom Burnley, Colin M Palmer, Soon Wen Hoh, Huw T Jenkins, Eleanor Dodson, Kevin Cowtan, Jon Agirre

Research output: Contribution to journalArticlepeer-review


Scripting programming languages provide the fastest means of prototyping complex functionality. Those with a syntax and grammar resembling human language also greatly enhance the maintainability of the produced source code. Furthermore, the combination of a powerful, machine-independent scripting language with binary libraries tailored for each computer architecture allows programs to break free from the tight boundaries of efficiency traditionally associated with scripts. In the present work, we describe how an efficient C++ crystallographic library such as Clipper can be wrapped, adapted and generalised for use in both crystallographic and electron cryo-microscopy applications, scripted with the Python language. We shall also place an emphasis on best practices in automation, illustrating how this can be achieved with this new Python module. This article is protected by copyright. All rights reserved.

Original languageEnglish
Pages (from-to)1-24
Number of pages24
JournalProtein science : a publication of the Protein Society
Publication statusPublished - 13 Sept 2017

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© 2017 The Protein Society.


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