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Conference Paper

Rapid Software Prototyping in Computational Molecular Biology


Kohlbacher,  Oliver
Algorithms and Complexity, MPI for Informatics, Max Planck Society;

Lenhof,  Hans-Peter
Algorithms and Complexity, MPI for Informatics, Max Planck Society;

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Kohlbacher, O., & Lenhof, H.-P. (1999). Rapid Software Prototyping in Computational Molecular Biology. In Proceedings of the German Conference on Bioinformatics (GCB'99) (pp. 81-92). Braunschweig, Germany: GBF-Braunschweig / Dep. of Bioinformatics.

Cite as:
Rapid Software Prototyping can significantly reduce development times in the field of Computational Molecular Biology and Molecular Modeling. BALL (Biochemical Algo- rithms Library) is an application framework in C++ that has been specifically designed for this purpose. It provides an extensive set of data structures as well as classes for Molecular Mechanics, advanced solvation methods, comparison and analysis of protein structures, file import/export, and visualization. BALL has been carefully designed to be robust, easy to use, and open to extensions. Especially its extensibility which results from an object-oriented and generic programming approach distinguishes it from other software packages. BALL is well suited to serve as a public repository for reliable data structures and algorithms. We show in an example that the implementation of complex methods is greatly simplified when using the data structures and functionality provided by BALL.