Mitternacht Simon
University Library, University of Bergen, Bergen, Norway.
F1000Res. 2016 Feb 18;5:189. doi: 10.12688/f1000research.7931.1. eCollection 2016.
Calculating solvent accessible surface areas (SASA) is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards' and Shrake and Rupley's approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality.
计算溶剂可及表面积(SASA)在结构生物学中是一项常规计算。尽管有许多程序可用于此计算,但没有专为易于工具链集成而设计的独立开源工具。FreeSASA是一个用于SASA计算的开源C库,除了其C API外,还提供命令行和Python接口。该库实现了Lee和Richards以及Shrake和Rupley的近似方法,并且高度可配置,允许用户控制分子参数、精度和输出粒度。它仅依赖于标准C库,因此应该易于在任何平台上编译和安装。该库文档完善、稳定且高效。命令行界面可以轻松取代闭源旧程序,具有相当或更好的准确性和速度,并且还增加了一些功能。