摘要
化学数据库是进行化学信息学研究的重要资源,分子属性与指纹计算、分子结构格式转换、分子相似度匹配、精确匹配和子结构匹配以及分子结构图片导出等,都是必需的基本服务内容。应用广泛的数据库系统MySQL却缺乏这些功能,难以满足化学信息处理、网站开发等开发的需求。NKChemSQL是自行编制的MySQL扩展库,通过对开源软件OpenBabel的功能进行包装,以SQL语言的格式完成相应操作。NKChemSQL具有良好的运行表现,经过对含26万余条分子结构信息的NCI数据库进行的测试,全结构匹配只需不到1秒而子结构匹配达300个结构/秒,相似度匹配则达1万个结构/秒。NKChemSQL为开发化学信息学软件和网站提供了非常便利的新方式。
Chemical databases are important resources for chemoinformatics. Such functions as chemical property and fingerprints calculation, format transformation, structure and substructure search and image exportation are fundamental services required. However, the commonly used MySQL does not support these functions by default. NKChemSQL is designed as an extension to MySQL by encapsulating the open source software OpenBabel, making it as easy as using SQL. Tested by NCI database, NKChemSQL performs excellently. Structure searching can be done in 1 second, sub-structure searching in 3 hundreds entries per second and similarity matching in 10 thousands entries per second. NKChemSQL offers a new approach and is an effective tool for improving software applications and web services for chemoinformatics.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第10期1358-1362,共5页
Computers and Applied Chemistry
