QUALITATIVE COMPARISON OF WISWESSER LINE NOTATION DESCRIPTORS OF REACTIONS AND THE DERWENT CHEMICAL-REACTION DOCUMENTATION SERVICE

Two methods of retrieving chemical reaction information are compared. One involves the generation of reaction descriptors automatically by an analysis of the Wiswesser line notation of the reacting molecules. The other, Derwent's Chemical Reaction Documentation Service (CRDS), involves manual indexing and uses a bond-change code to describe the reaction, with Ringcode for structural description. A series of reaction queries was searched using both systems; the results were qualitative and indicative of the general nature of the descriptions provided. Both systems are found to perform effectively with queries involving a definite reaction site change. The WLN system gives greater precision in some cases, owing to the varying levels of structural representation provided. CRDS is valuable where particular bond changes are specified and could be valuable in synthetic planning. Neither system performs well with queries where no definite reaction site is specified, and both would require additional concept indexing for full effectiveness. The WLN system has a useful potential for producing printed indexes of reactions. © 1979, American Chemical Society. All rights reserved.