化学结构图中化学键信息的自动提取

山东大学学报(工学版) ›› 2012, Vol. 42 ›› Issue (5): 18-23.

化学结构图中化学键信息的自动提取

孙兰兰1,2, 李存华2*, 管燕2

1. 中国矿业大学计算机科学与技术学院, 徐州 221116; 2.淮海工学院计算机工程学院, 江苏连云港 222005

收稿日期:2012-03-20 出版日期:2012-10-20 发布日期:2012-03-20
通讯作者: 李存华(1963- )，男，江苏徐州人，教授，博士，主要研究方向为数据库理论，数据挖掘和计算机图形学. E-mail:cli@hhit.edu.cn
作者简介:孙兰兰(1986- )，女，江苏盐城人，硕士研究生，主要研究方向为图像处理. E-mail:172960793@qq.com
基金资助:
江苏连云港市科技攻关资助项目(CG0923）

The automatic extraction of the chemical bonds information in the chemical structure images

SUN Lan-lan1,2, LI Cun-hua2*, GUAN Yan2

1. School of Computer Science and Technology, China University of Mining and Technology, Xuzhou 221116, China; 2. School of Computer Engineering, Huaihai Institute of Technology, Lianyungang 222005, China

Received:2012-03-20 Online:2012-10-20 Published:2012-03-20

摘要/Abstract

摘要： 在化学结构图中,拐点信息异常重要,如果能对化学结构的拐点进行有效的判别,就可使化学键信息提取的有效性得到很大改善。本研究通过对化学结构的图形分析及特征总结,权衡了Hough变换等提取方法的优势和不足,发现了结构图边缘点偏移值的变化具有很强的规律性,其对图形拐点的提取以及化学键键型的判断有着重要作用。基于以上分析,提出了利用化学结构图偏移值变化的规律性进行化学键信息提取的方法。为了论证算法的有效性,实验时选取了100幅化学结构图,对100幅图形的化学键信息进行了提取并进行了统计分析,得出化学键信息的正确提取率为7383％,从而通过实验数据证实了算法的可行性。

关键词: 化学结构图, 化学键, 直线段提取, 拐点

Abstract: The inflection points are very important for chemical structure graphs. If the inflection points of chemical structures could be discriminant effectively, they would make the effectiveness of the extraction of chemical bond information improved greatly. The characteristics of the chemical structure was analyzed and summarized, and the advantages and disadvantages of the Hough method was balanced. It was found that the offset value of the edge points was with strong regularity,which played an important role on the extraction of the inflection points and the judgment of chemical bond type. Finally, the experiments selected 100 BMP figures of the molecular structure to extract and count the chemical bond information. The statistic results showed that the accuracy rate of chemical bonds information extraction was of 7383％， which proved the effectiveness of this method.

Key words: chemical structure graphs, chemical bonds, the line segments extraction, inflection points

中图分类号:

TN301

孙兰兰1,2, 李存华2*, 管燕2. 化学结构图中化学键信息的自动提取[J]. 山东大学学报(工学版), 2012, 42(5): 18-23.

SUN Lan-lan1,2, LI Cun-hua2*, GUAN Yan2. The automatic extraction of the chemical bonds information in the chemical structure images[J]. JOURNAL OF SHANDONG UNIVERSITY (ENGINEERING SCIENCE), 2012, 42(5): 18-23.

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