Chemical formulas are essentially graphs consisting of vertices and edges. The graphs are unambiguously defined, by their adjacency matrix. The structure of the adjacency matrix can be simplified if the numbering of the vertices follows certain rules. In this case the generation of formulas of isomers can also be simplified, since many possible structures can be excluded from the generation process. The remaining redundant structures can be excluded by application of syntactic and semantic rules.
|Translated title of the contribution||An algorithm to generate formulas of isomers|
|Number of pages||7|
|Journal||Magyar Kemiai Folyoirat, Kemiai Kozlemenyek|
|Publication status||Published - Feb 1 2001|
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