Graph theory approach
- 1 January 1983
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 48 (8) , 2097-2117
- https://doi.org/10.1135/cccc19832097
Abstract
A graph-theory formalism of the organic chemistry is suggested. The molecular system is considered as a multigraph with loops, the vertices are evaluated by their mapping onto the vocabulary of vertex labels (e.g. atomic symbols). A multiedge of multiplicity t corresponds to a t-tuple (single, double, triple, etc) bond. The chemical reaction of molecular systems is treated by the transformation of graphs. The suggested graph-theory approach allows to formalize many notions and concepts that are naturally emerging in the computer simulation of organic chemistry.Keywords
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