IRREDUNDANT GENERATION OF ISOMERIC MOLECULAR-STRUCTURES WITH SOME KNOWN FRAGMENTS

Authors
MOLCHANOVA MS ZEFIROV NS
Citation
Ms. Molchanova et Ns. Zefirov, IRREDUNDANT GENERATION OF ISOMERIC MOLECULAR-STRUCTURES WITH SOME KNOWN FRAGMENTS, Journal of chemical information and computer sciences, 38(1), 1998, pp. 8-22
Citations number
55
Categorie Soggetti
Computer Science Interdisciplinary Applications","Computer Science Information Systems","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
38
Issue
1
Year of publication
1998
Pages
8 - 22
Database
ISI
SICI code
0095-2338(1998)38:1<8:IGOIMW>2.0.ZU;2-#
Abstract
The problem of exhaustive and irredundant generation was solved for th e case of organic structural isomers sharing the same molecular formul a and containing some predefined fragments-a set of arbitrary ''core'' fragments that are known in advance and may be used as ready construc tion units for generation along with separate atoms. The algorithm was implemented in the SMOG software, which had been described in an earl ier publication in this Journal.(1) Some examples are presented to ill ustrate the correctness and performance of the algorithm.