Computer Generation of Molecular Structures by the SMOG Program

• Published in: Journal of Chemical Information and Computer Sciences Vol. 36; no. 4; pp. 888 - 899
• Main Authors: Molchanova, M. S, Shcherbukhin, V. V, Zefirov, N. S
• Format: Journal Article
• Language: English
• Published: American Chemical Society 1996
• Subjects: Chemical structures; Computerized information storage and retrieval; SMOG; Software
• ISSN: 0095-2338; 1549-960X
• DOI: 10.1021/ci950393z

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.