Chemical Graphs: Looking Back and Glimpsing Ahead

摘要: Graph-theoretical applications to chemistry are reviewed from a personal point of view in the context gradual acceptance value such by chemical and informational community. Initial problems involved enumerations isomers that required use molecular (constitutional) graphs techniques as Polya’s theorem, including valence annulenes, benzenoids, diamond hydrocarbons (polymantanes). Problems connected with structural coding retrieval information followed. Reaction exemplify different type graphs. For QSAWQSPR studies, global graph invariants (topological indices, TIS) have proved their usefulness; they based on local vertex (LOVIs) which until recently were exclusively integers, leading high degeneracy TIS. Newly introduced real-number LOVIs briefly reviewed. This retrospective section ends theory (GT) elemental carbon nets fullerenes. Then few predictions made for promising developments future: increasing GT processing, development TIS incorporating stereochemical features, increased modeling drug design, along more sophisticated graphics methods.