Conversion of Connection Table Descriptions of Chemical Compounds into a Form of Wiswesser Notation

Abstract

The need, in computer files of chemical structures, for a unique linear notation in which the ordering is that of the original notation for manual use is questioned.Instead, a notation using the symbols and syntax of a linear notation and the ordering of a canonical connection table from which it can be derived is suggested for use in mechanized systems. A computer program which converts connection table descriptions of acyclic chemical structures into synonyms of correctly-ordered Wiswesser notations is described. Since they bear a one-to-one relation with the canonical connection table, they are themselves canonical, in a particular sense, and can thus be used for registration, as well as for symbol-connectivity searches. Suggestions are made for extension of the procedure to cyclic structures.

CRYSRC: A Generalized Chemical Information System Applied to a Structural Data File

“…The keys initialized for use with the crystallographic chemical file adapted to the system permit retrievals on (1) sequence accession numbers, (2) compound names, (3) molecular formulas, (4) author names, (5) journal entries, and (6) substructure fragments.…”

MolBar: A Molecular Identifier for Inorganic and Organic Molecules with Full Support of Stereoisomerism

“…Checking for duplicates, the molecular structure of the compound to be registered is compared with the structures already present in the database. To represent the molecular structure, connection table (CT) formats, which have been used since the early days of cheminformatics, are the most widely used in computer systems [1][2][3]. The molecular structure is represented as an undirected graph, with the atoms serving as nodes and the bonds as edges [4].…”