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.

http://i.stanford.edu/pub/cstr/reports/cs/tr/74/469/CS-TR-74-469.pdf