Detection of Constitutionally Equivalent Sites from a Connection Table
Bo Fan, Alain Barbu, Annick Doucet Panaye, Jean‐Pierre Doucet · Journal of Chemical Information and Computer Sciences · 1996
A simple and efficient algorithm for the perception of constitutionally equivalent atoms in a target molecule is reported. The algorithm consists of three steps with input data from a connection table. Our algorithm was tested on a number of typical complex structures. Results show that, with this algorithm, detection of topologically equivalent sites can be performed rapidly, and a solution (which up to now seems to be complete) can be obtained. Performance and computation time are also discussed.