Tautomerism in chemical information management systems

presentation · 10 years ago
by Wendy Warr (Wendy Warr & Associates)
Calculator Plugins (logP logD pKa etc...)

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. For this talk the approaches taken by a great many different software vendors and database producers have been compared. Since it is important to take account of the nature of the database and the process for which it is designed, and the user requirements vary, it is dangerous to lay down the law about what is right and wrong. The comparison is nevertheless of considerable interest.