OpenStructure: a flexible software framework for computational structural biology

被引：30

作者：

Biasini, Marco ^{[1
,2
]}

Mariani, Valerio ^{[1
,2
]}

Haas, Juergen ^{[1
,2
]}

Scheuber, Stefan ^{[1
,2
]}

Schenk, Andreas D. ^{[3
]}

Schwede, Torsten ^{[1
,2
]}

Philippsen, Ansgar ^{[1
]}

机构：

[1] Univ Basel, Biozentrum, Basel, Switzerland

[2] SIB Swiss Inst Bioinformat, Basel, Switzerland

[3] Harvard Univ, Sch Med, Dept Cell Biol, Boston, MA 02115 USA

来源：

BIOINFORMATICS | 2010年 / 26卷 / 20期

基金：

美国国家卫生研究院;

关键词：

MODEL QUALITY ESTIMATION; SWISS-MODEL; PROTEIN; WORKSPACE;

D O I：

10.1093/bioinformatics/btq481

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Motivation: Developers of new methods in computational structural biology are often hampered in their research by incompatible software tools and non-standardized data formats. To address this problem, we have developed OpenStructure as a modular open source platform to provide a powerful, yet flexible general working environment for structural bioinformatics. OpenStructure consists primarily of a set of libraries written in C++ with a cleanly designed application programmer interface. All functionality can be accessed directly in C++ or in a Python layer, meeting both the requirements for high efficiency and ease of use. Powerful selection queries and the notion of entity views to represent these selections greatly facilitate the development and implementation of algorithms on structural data. The modular integration of computational core methods with powerful visualization tools makes OpenStructure an ideal working and development environment. Several applications, such as the latest versions of IPLT and QMean, have been implemented based on OpenStructure-demonstrating its value for the development of next-generation structural biology algorithms.

引用

页码：2626 / 2628

页数：3

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