BIB-VERSION:: CS-TR-v2.0 ID:: STAN//CS-TR-74-469 ENTRY:: August 23, 1995 ORGANIZATION:: Stanford University, Department of Computer Science TITLE:: Molecular structure elucidation III. TYPE:: Technical Report AUTHOR:: Brown, Harold DATE:: December 1974 PAGES:: 39 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. NOTES:: [Adminitrivia V1/Prg/19950823] END:: STAN//CS-TR-74-469