To improve the calculat-ing efficiency and the practicability of MCI,a detailed analysis of MCI algorithm is made and the software for MCI calculating is compiled and debugged.

• 为提高MCI计算的效果及实用性,对MCI的计算方法进行了详尽的分析,并完成MCI计算软件的编写、调试工作,实现了不同结构分子的计算机识别及MCI计算通用化。