BALL--rapid software prototyping in computational molecular biology. Biochemicals Algorithms Library

Area of Science:

• Computational molecular biology
• Molecular modeling
• Biochemistry

Background:

• Rapid software prototyping accelerates development in computational molecular biology and molecular modeling.
• The Biochemical Algorithms Library (BALL) is a C++ application framework designed for efficient software development in these fields.

Purpose of the Study:

• To introduce the Biochemical Algorithms Library (BALL) as a robust and extensible framework.
• To highlight BALL's suitability for computational molecular biology and molecular modeling tasks.
• To demonstrate the simplification of complex method implementation using BALL.

Main Methods:

• Development of an object-oriented and generic programming framework (BALL).
• Implementation of data structures and classes for molecular mechanics, solvation, structure analysis, file I/O, and visualization.
• Utilizing BALL's extensibility for complex algorithm implementation.

Main Results:

• BALL offers extensive data structures and classes for diverse molecular modeling applications.
• The framework is designed for robustness, ease of use, and extensibility.
• BALL simplifies the implementation of complex computational biology methods, serving as a repository for reliable algorithms.

Conclusions:

• BALL significantly enhances software prototyping efficiency in computational molecular biology.
• Its design facilitates the development and integration of advanced molecular modeling tools.
• BALL serves as a valuable, extensible resource for the scientific community.