The SMOG program for exhaustive and irredundant generation of chemical structures by the given molecular formula is described. The program makes use of the graph-theoretical Faradjev algorithm, which was essentially modified to be efficiently applied for chemical purposes. The major improvements of the algorithm include adequate consideration of the sets of required and forbidden structural fragments ("Goodlist" and "Badlist", respectively), effective use of invariant substructures ("core" fragments), possible consideration of various atomic valence states (atoms with formal charges, etc.), and rigorous treatment of aromatic structures. The output structures are visualized as 2D graphs according to an original algorithm. The advantages and possible applications of this software are discussed.
A methodology of predicting novel target high‐energy compounds has been developed. A formalized approach to computer generation of structural isomers starting from previous optimized gross formula has been elaborated on the joined basis of the graph theory, molecular crystal structure modeling methods and quantum chemistry calculations. Chemical structures are generated as graphs which are subsequently converted to 3D representations. Then, some physical and chemical properties are calculated to evaluate the suitability of the generated compounds for practical purposes.
Predictive capacity of this approach was demonstrated during the computer generation of new caged compounds structure with high energy content.
The problem of exhaustive and irredundant generation was solved for the case of organic structural isomers sharing the same molecular formula and containing some predefined fragmentssa set of arbitrary "core" fragments that are known in advance and may be used as ready construction units for generation along with separate atoms. The algorithm was implemented in the SMOG software, which had been described in an earlier publication in this Journal. 1 Some examples are presented to illustrate the correctness and performance of the algorithm.
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