The integration of chemical information systems into in-house systems in a modern computer environment

Abstract

Chemical information systems are concerned with storing, searching and retrieving information about chemical structures. The information stored may include graphical structural descriptions at a number of levels, and, in addition, a wide variety of numeric and textual data associated with the chemical structure. Chemical information systems are differentiated from other types of system by their ability to perform searches in which the search query is wholly or partly defined by a graphical representation. This ability to search by whole structure or partial structure (substructure searching) has ensured the evolution of several generations of specialised software systems which latterly, even if not in the earliest implementations, have enabled the chemist to communicate with the system in the natural language of chemistry, the chemical structure diagram.