Abstract
An algorithm is introduced that tests whether a proposed elementary
reaction can be realized within a specified number of cleavages and
formations of covalent bonds. This is related to the problem of
computing the minimum chemical distance of a given stoichiometry, but
differs from it in important ways that are exploited in the algorithm
design. One application of the algorithm is as a filter in MECHEM - a
computer aid for the elucidation of reaction pathways. In that
application, reaction steps implying more changes to covalent bonds
than a given threshold are ruled implausible, and in practice such
tests need to be carried out many thousands of times. Future
applications of the algorithm can be expected, since the question
addressed is a fundamental one: what elementary reactions can occur?
full paper