Premium
Automating tasks in protein structure determination with the clipper python module
Author(s) -
McNicholas Stuart,
Croll Tristan,
Burnley Tom,
Palmer Colin M.,
Hoh Soon Wen,
Jenkins Huw T.,
Dodson Eleanor,
Cowtan Kevin,
Agirre Jon
Publication year - 2018
Publication title -
protein science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.353
H-Index - 175
eISSN - 1469-896X
pISSN - 0961-8368
DOI - 10.1002/pro.3299
Subject(s) - python (programming language) , computer science , programming language , scripting language , clipper (electronics) , maintainability , software engineering , engineering , mechanical engineering
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 generalized 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.