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Automating tasks in protein structure determination with the Clipper Python module

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JournalProtein science : a publication of the Protein Society
DateAccepted/In press - 11 Sep 2017
DatePublished (current) - 13 Sep 2017
Number of pages24
Pages (from-to)1-24
Original languageEnglish

Abstract

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.

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© 2017 The Protein Society.

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