MOLECULAR STRUCTUREELUCIDATION Ill
نویسنده
چکیده
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.
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