Automating tasks in protein structure determination with the Clipper Python module

TY - JOUR

T1 - Automating tasks in protein structure determination with the Clipper Python module

AU - McNicholas, Stuart

AU - Croll, Tristan

AU - Burnley, Tom

AU - Palmer, Colin M

AU - Hoh, Soon Wen

AU - Jenkins, Huw T

AU - Dodson, Eleanor

AU - Cowtan, Kevin

AU - Agirre, Jon

N1 - © 2017 The Protein Society.

PY - 2017/9/13

Y1 - 2017/9/13

N2 - 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.

AB - 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.

KW - Journal Article

U2 - 10.1002/pro.3299

DO - 10.1002/pro.3299

M3 - Article

C2 - 28901669

SN - 0961-8368

SP - 1

EP - 24

JO - Protein science : a publication of the Protein Society

JF - Protein science : a publication of the Protein Society

ER -