Conversion of Wiswesser Line Notations to Ring Codes. Part I. Conversion of Ring Systems

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

“…The numbers 1-7 refer to aliphatic atoms part of a second ring system. The last chlorine (7) is attached to C atom 405, the number indicating that it forms part of a third ring system.…”

Computerized Management of Structure-Activity Data. III. Computerized Decoding and Manipulation of Ring Structures Coded in WLN

“…(6) Indices of the rings in which locant in (1) appears. (7) Maximum number of rings in which locant in (1) may appear.…”

“…The backward path is initiated if (1) there is a branch jump specified for the tail locant and the tail locant is not an "X" (whence the branch locant becomes the new tail; see example 2, ring 1), or if (2) the tail locant is cited as a bridge and both of its connections are known (whence the earlier of the known locants becomes the new tail; see example 3, ring 4), or if (3) the tail locant is a multicyclic point (MCP) with all its connections known and if the next later locant is an available MCP or bridge (whence it becomes the new tail; see example 3, ring 5).…”

“…Computed Molformula: C21+H36 Criterion (1) initiating a backward path in ring (1) is met, and locant "E-" becomes the new tail. All four criteria for continuation of the backward path fail ("E-" is a multicyclic point but its connections are not all known) so the forward path is begun at the head, "F."…”

Scaffold Searching: Automated Identification of Similar Ring Systems for the Design of Combinatorial Libraries

“…The important role played by ring systems in drug discovery has meant that much effort has been devoted over very many years to the development of automated methods for their identification, representation and searching (see, e.g., [1][2][3][4][5][6][7][8][9]). Recent developments in combinatorial chemistry mean that it is now possible to synthesise large libraries of compounds, consisting of a central ring system to which are attached a range of different substituents [10].…”