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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 database is an important resource for chemical informatics research. It is an essential service content for molecular properties and fingerprinting calculation, molecular structure format conversion, molecular similarity matching, exact matching and substructure matching and molecular structure image export. MySQL, a widely used database system, lacks these features and can hardly meet the needs of chemical information processing and website development. NKChemSQL is a self-compiled MySQL extension library that wraps the functionality of open source OpenBabel in SQL language. NKChemSQL has good running performance. After testing the NCI database with more than 260,000 molecular structure information, the whole structure matches in less than 1 second and the substructure matches up to 300 structures / second and the similarity matches up to 1 Ten thousand structures / second. NKChemSQL offers a new and easy way to develop chemical informatics software and websites.