DETECTION OF CONSTITUTIONALLY EQUIVALENT SITES FROM A CONNECTION TABLE

A simple and efficient algorithm for the perception of constitutionall y equivalent atoms in a target molecule is reported. The algorithm con sists of three steps with input data from a connection table. Our algo rithm was tested on a number of typical complex structures. Results sh ow that, with this algorithm, detection of topologically equivalent si tes can be performed rapidly, and a solution (which up to now seems to be complete) can be obtained. Performance and computation time are al so discussed.