Abstract
AbstractScientists ask several different types of question involving chemical structures with other property data. ICI has considered these question types in developing the CROSSBOW system for chemical structure recording and search. The system relies on the use of the Wiswesser Line‐Formula Notation to represent structures as compact, logical, unique and unambiguous codes suitable for computer processing.The notations can be converted into detailed explicit descriptions of molecular structure known as connection tables. These allow the most exact atom‐by‐atom search technique for a specified atomic network anywhere in the molecule. To facilitate more general searches, and to provide a screen to reduce input to the exhaustive atom‐by‐atom procedure, two other chemical search techniques are implemented. The first is a fast search for the occurrence of certain chemical fragments, using a fragment set generated from the notations: the second is a search of the notations themselves for symbol strings relating to the required substructure.Output from the search is in the form of structural diagrams generated from the connection tables. Data from associated property files can be displayed along with the structures, or searched as an additional parameter. The CROSSBOW system operates not only on ICI internal files, but also on commercially‐available data bases. These include the Aldrich chemical catalogue, the Index Chemicus Registry System current awareness tapes, and Hansch structure/activity files.
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