Report Number: CS-TR-74-469
Institution: Stanford University, Department of Computer Science
Title: Molecular structure elucidation III.
Author: Brown, Harold
Date: December 1974
Abstract: A computer implemented algorithm to solve the following graph theoretical problem is presented: given the empirical formula for a molecule and one or more non-overlapping substructural fragments of the molecule, determine all the distinct molecular structures based on the formula and containing the fragments. That is, given a degree sequence of labeled nodes and one or more connected multigraphs, determine a representative set of the isomorphism classes of the connected multigraphs based on the degree sequence and containing the given multi-graphs as non-overlapping subgraphs.