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SBML常微分方程求解器库:用于反应网络符号和快速数值分析的原生应用程序编程接口。

The SBML ODE Solver Library: a native API for symbolic and fast numerical analysis of reaction networks.

作者信息

Machné Rainer, Finney Andrew, Müller Stefan, Lu James, Widder Stefanie, Flamm Christoph

机构信息

Institute for Theoretical Chemistry, University of Vienna, 1090 Vienna, Austria.

出版信息

Bioinformatics. 2006 Jun 1;22(11):1406-7. doi: 10.1093/bioinformatics/btl086. Epub 2006 Mar 9.

Abstract

The SBML ODE Solver Library (SOSlib) is a programming library for symbolic and numerical analysis of chemical reaction network models encoded in the Systems Biology Markup Language (SBML). It is written in ISO C and distributed under the open source LGPL license. The package employs libSBML structures for formula representation and associated functions to construct a system of ordinary differential equations, their Jacobian matrix and other derivatives. SUNDIALS' CVODES is incorporated for numerical integration and sensitivity analysis. Preliminary benchmarking results give a rough overview on the behavior of different tools and are discussed in the Supplementary Material. The native application program interface provides fine-grained interfaces to all internal data structures, symbolic operations and numerical routines, enabling the construction of very efficient analytic applications and hybrid or multi-scale solvers with interfaces to SBML and non SBML data sources. Optional modules based on XMGrace and Graphviz allow quick inspection of structure and dynamics.

摘要

SBML常微分方程求解器库(SOSlib)是一个用于对用系统生物学标记语言(SBML)编码的化学反应网络模型进行符号和数值分析的编程库。它用ISO C编写,并在开源LGPL许可下分发。该软件包采用libSBML结构进行公式表示,并使用相关函数来构建常微分方程组、其雅可比矩阵和其他导数。集成了SUNDIALS的CVODES用于数值积分和灵敏度分析。初步的基准测试结果对不同工具的性能给出了大致概述,并在补充材料中进行了讨论。原生应用程序接口为所有内部数据结构、符号运算和数值例程提供了细粒度接口,能够构建非常高效的分析应用程序以及与SBML和非SBML数据源有接口的混合或多尺度求解器。基于XMGrace和Graphviz的可选模块允许快速检查结构和动力学。

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