Wiswesser Line Notation Processing at Chemical Abstracts Service

On molecular identification numbers

“…The present scheme appears promising on count of it (1) being easy to derive, involving simple and basic concepts such as total number of paths and differentiation of bond types, (2) being of high discriminatory power, although uniqueness remains an open question most likely to be resolved by first encounter of a counterexample and (3) having definite structural origin, thus possibly being used for comparison of structures, classification, and ordering, including structureactivity research. We have already indicated conceptual and computational simplicity of the proposed molecular I.D.…”

Computer hardware and software in chemical information processing

“…Since computer hardware and software lies at the heart of successful, modern chemical information processing, it is important to examine the developments that have taken place in computer science and technology during the past [40][41][42][43][44][45][46][47][48][49][50] years. To conserve space, I have compressed most of the significant history of computing into several tables.…”

“…The purpose of this paper is to provide a brief glimpse of the progress chemists have made in handling chemical information during just the past [40][41][42][43][44][45][46][47][48][49][50] years. This period is noteworthy for many reasons.…”

Parent Compound Handbook-Successor to The Ring Index

“…Four of these are spiro ring systems (which our example is not) and they are therefore eliminated. The remaining five entries are 1/f-Cyclopent[/]oxeto[2,3-g]benzofuran [HLKBX] 2,3a-Epoxy-3,7-methano-3a/f-indene [KTGCN] 1,3,5-Methenoisobenzofuran [HDJDM] 1 6f-Oxeto[3',2': 1,5]cyclopenta [ 1,[2][3][4][5][6]benzofuran [GJKNQ] 2/i-Oxeto [2',3':2,3 ]cyclopenta [ 1,[2][3][4][5][6] benzofuran [GJKPZ] A user unfamiliar with chemical nomenclature might well need to examine each of these entries in the Ring Parents section to match the structure in Figure 9. The second name, KTGCN, is the desired structure.…”