ChemlME: An Input Method Engine for Chemical Compounds

摘要：

In the field of materials sciences, it is often needed to convert a compound name into corresponding molecular equations, 2D or 3D molecular structures. We present a concept and a prototype implementation of the input method engine that can convert various compound names (given as an IUPAC name) into corresponding molecular equations by using Java and the Java Input Method Framework. We also extend to give various 2D or 3D coordinate formats (MDL tool, CML, and Gaussian input file) with the help of Chemistry Development Kit (CDK) and some external programs.

关键词： Java software Input Method Framework (IMF) Chemistry Development Kit (CDK)

作者: Haruka Takeuchi Xu Yang Shin-ya Takane

作者单位: Department of Information Systems Engineering,Osaka Sangyo University,Osaka 574-8530,Japan

会议类型: 国际会议

会议名称: The 3rd International Symposium on Optimization and System Biology(第三届最优化与系统生物学国际会议 OSB09)

会议地点: 张家界

会议语种:英文

页码: 402-409

在线出版日期: 2009-09-20（万方平台首次上网日期，不代表论文的发表时间）