Documentation of Chemical Reactions. II. Analysis of the Wiswesser Line Notation

Status of Notation and Topological Systems and Potential Future Trends

“…Osinga and Verrijn Stuart110 have described a faceted classification scheme for use in documenting chemical reactions and have reported work on the use of Wiswesser linear notations for this purpose through the intermediary of an "atomic environment" representation. 111 Lynch and his co-workers have studied the problem of documenting chemical reactions through use of both connection tables112•113 and Wiswesser linear notations.114 •115 In the latter case, the approach taken differs from that described by Osinga and Verrijn-Stuart in that Lynch et al depend entirely on the notation for description of reactions, rather than transforming the notations to a connection-table-like representation.…”

Documentation of Chemical Reactions. III. Encoding of the Facets

“…A computer program for analyzing a WLN has been described. 2 This analysis leads to a bond table, in which a bond and two atoms on each end of the bond is described, as illustrated in Figure 1. In the bond table the numbers on a horizontal line represent a "bond pair".…”

“…A computer program is described for the automatic encoding of chemical reactions into the following faceted classification: (1) the chain facet, (2) the ring facet, (3) the rearrangement facet, and (4) the unusual element facet. The main problem for the chain facet is to determine the actual change in starting material and end product.…”