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Graph theory of synthons
Author(s) -
Kvasnička V.,
Pospíchal J.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380222
Subject(s) - synthon , graph , graph theory , combinatorics , mathematics , constraint (computer aided design) , chemistry , discrete mathematics , stereochemistry , geometry
A graph‐theory model of synthons is suggested. A synthon is a special kind of the molecular graph in which some vertices are distinguished from other ones, and they are called the virtual vertices. The most important property of the synthons is that the constraint of strict stoichiometry is removed and the virtual vertices formally correspond to functional groups that are not closely specified.