Name
Abstract | ||
|---|---|---|
Selecting the main chain of an alkane as the path that yields the least complex side chains without the maximum-length constraint leads to an efficient generating algorithm representable as nested binary trees. The largest side chain required to specify an N-carbon alkane becomes (N-1)/3. This allows 3.8 million C1 - C22 alkanes to be coded for name translation in dictionary order, using an alphabet of 33 C1 - C6 alkyl groups also ranked by complexity. The generating process produces reversible isomer codes already in canonical order, making the computation rate in isomers per second inverse linear with N and much faster than reported rates for other structure generators. |
Year | DOI | Venue |
|---|---|---|
2002 | 10.1021/ci010094b | JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES |
Keywords | Field | DocType |
chain complex | Inverse,Discrete mathematics,Alkyl,Combinatorics,Ranking,Binary tree,Lexicographical order,Alkane,Mathematics,Computation,Side chain | Journal |
Volume | Issue | ISSN |
42 | 2 | 0095-2338 |
Citations | PageRank | References |
1 | 0.35 | 8 |
Authors | ||
1 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Scott Davidson | 1 | 56 | 22.93 |