Wendy Warr & Associates, Cheshire, England, UK.
J Comput Aided Mol Des. 2010 Jun;24(6-7):497-520. doi: 10.1007/s10822-010-9338-4. Epub 2010 Apr 6.
Tautomerism has an impact on many of the processes in chemical information management systems including novelty checking during registration into chemical structure databases; storage of structures; exact and substructure searching in chemical structure databases; and depiction of structures retrieved by a search. The approaches taken by 27 different software vendors and database producers are compared. It is hoped that this comparison will act as a discussion document that could ultimately improve databases and software for researchers in the future.
互变异构对许多化学信息管理系统中的过程都有影响,包括在化学结构数据库中注册时的新颖性检查;结构的存储;在化学结构数据库中进行精确和子结构搜索;以及通过搜索检索到的结构的描述。比较了 27 家不同软件供应商和数据库生产商所采用的方法。希望这份比较报告能成为一份讨论文件,最终为未来的研究人员改进数据库和软件。