论文信息 - An Algorithm for Computing the Automorphism Group of Organic Structures with Stereochemistry and a Measure of its Efficiency

An Algorithm for Computing the Automorphism Group of Organic Structures with Stereochemistry and a Measure of its Efficiency

The notational algorithm in SYNCHEM2 deals with constructing a unique connection matrix for a molecule. In addition, it identifies constitutionally equivalent and stereochemically equivalent atoms within a molecule. For molecules with centers of asymmetry, it also identifies whether or not a molecule is chiral. This algorithm has recently been extended to produce all the maps of an organic structure to itself, with and without stereochemical considerations. In addition, an efficiency measure has been introduced for such algorithms. The algorithm was fairly efficient; for example, all the maps of buckminsterfullerane to itself were obtained under 225 s of execution time on a 75 MHz Pentium computer with an efficiency rating of 3.125%.

Krishna K. Agarwal

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