Geodesic
A system of automatic generation of graph invariants and its application in organic chemistry
Matematičeskoe modelirovanie, Tome 20 (2008) no. 5, pp. 119-128

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A general method of computer generation of graph invariants is suggested. An algorithm of this method is described in the terms of a block-scheme. In the process of invariant construction the problem of variant selection from several possible variants is many times appearing. Any variant can be selected both randomly and by investigator. This scheme can be used for the automatic construction of any number of graph invariants of different nature. The set of obtained invariants may be used for building the correlation between the structure and physical-chemical properties of organic compounds represented by graphs. A number of examples of application of the suggested approach for the building “structure-property” correlations is given. 
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     author = {M. I. Skvortzova and I. V. Stankevich},
     title = {A system of automatic generation of graph invariants and its application in organic chemistry},
     journal = {Matemati\v{c}eskoe modelirovanie},
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M. I. Skvortzova; I. V. Stankevich. A system of automatic generation of graph invariants and its application in organic chemistry. Matematičeskoe modelirovanie, Tome 20 (2008) no. 5, pp. 119-128. http://geodesic.mathdoc.fr/item/MM_2008_20_5_a7/