Program in Molecular Biophysics, Sidney Kimmel Comprehensive Cancer Center and Institute of Computational Medicine, Johns Hopkins University, 3400 North Charles Street, Baltimore, MD 21218, USA.
Bioinformatics. 2010 Mar 1;26(5):689-91. doi: 10.1093/bioinformatics/btq007. Epub 2010 Jan 7.
PyRosetta is a stand-alone Python-based implementation of the Rosetta molecular modeling package that allows users to write custom structure prediction and design algorithms using the major Rosetta sampling and scoring functions. PyRosetta contains Python bindings to libraries that define Rosetta functions including those for accessing and manipulating protein structure, calculating energies and running Monte Carlo-based simulations. PyRosetta can be used in two ways: (i) interactively, using iPython and (ii) script-based, using Python scripting. Interactive mode contains a number of help features and is ideal for beginners while script-mode is best suited for algorithm development. PyRosetta has similar computational performance to Rosetta, can be easily scaled up for cluster applications and has been implemented for algorithms demonstrating protein docking, protein folding, loop modeling and design.
PyRosetta is a stand-alone package available at http://www.pyrosetta.org under the Rosetta license which is free for academic and non-profit users. A tutorial, user's manual and sample scripts demonstrating usage are also available on the web site.
PyRosetta 是一个独立的基于 Python 的 Rosetta 分子建模包实现，允许用户使用主要的 Rosetta 采样和评分函数编写自定义的结构预测和设计算法。PyRosetta 包含了对定义 Rosetta 函数的库的 Python 绑定，包括访问和操作蛋白质结构、计算能量和运行基于蒙特卡罗的模拟的函数。PyRosetta 可以通过两种方式使用：(i) 交互式，使用 iPython，(ii) 基于脚本，使用 Python 脚本。交互式模式包含许多帮助功能，非常适合初学者，而脚本模式最适合算法开发。PyRosetta 具有与 Rosetta 相似的计算性能，可以轻松扩展到集群应用程序，并已针对演示蛋白质对接、蛋白质折叠、环建模和设计的算法进行了实现。
PyRosetta 是一个独立的软件包，可在 Rosetta 许可证下从 http://www.pyrosetta.org 获得，学术和非营利用户可免费使用。该网站还提供了教程、用户手册和示例脚本，演示了如何使用该软件。
