基于Matlab图形用户界面化学信息学教学平台建设

Construction of platform for the chemoinformatics based on the graphical user interface of Matlab

针对化学信息学教学中存在的偏重课堂理论教学、编程工具种类众多、多媒体演示程序代码效果不佳等问题,结合该课程的教学要求及教学内容,设计了基于Matlab的化学信息学教学平台。该平台使用图形用户界面(GUI)实现了互动式教学,且Matlab编程语言满足了以计算机程序设计为基础的主要教学内容。本文以遗传算法在数学函数极大值求解、原子团簇结构优化的教学内容为例,介绍了优化算法程序界面的GUI设计。该平台的建设实现了可视化教学和交互式教学,激发了学生的求学兴趣,有效提高了化学信息学的教学效能。

In view of the problems existing in the teaching of chemoinformatics, such as the emphasis on theoretical teaching, the variety of programming tools and the poor effect of the demonstrating program code by multimedia, a teaching platform is designed based on the Matlab software. The graphical user interface （GUI） by Matlab is utilized to realize interactive teaching, and the programming language of Matlab can be used to code the main content of teaching. In this paper, the genetic algorithm （GA） is used for solving the problem of finding the maximum values for mathematical function and the geometrical optimization of the structure for atomic clusters. The corresponding GUI of the optimization algorithm is introduced. The construction of the platform realizes the teaching with a high visualization and an interactive operation. The interest of students is simulated in learning. Furthermore, a new teaching method is explored to improve the teaching effectiveness of ehemoinformatics.