COMPUTER-GENERATION OF MOLECULAR-STRUCTURES BY THE SMOG PROGRAM

The SMOG program for exhaustive and irredundant generation of chemical structures by the given molecular formula is described. The program m akes use of the graph-theoretical Faradjev algorithm, which was essent ially modified to be efficiently applied for chemical purposes. The ma jor improvements of the algorithm include adequate consideration of th e sets of required and forbidden structural fragments (''Goodlist'' an d ''Badlist'', respectively), effective use of invariant substructures (''core'' fragments), possible consideration of various atomic valenc e 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 appli cations of this software are discussed.