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The problem of molecular structure elucidation is that of identifying a molecule from a given set of (mostly spectroscopical) data. Thus, in order to make that a little bit more precise, we have to make up our mind according to what we do mean by molecule. This means we first of all have to tell which mathematical models of a molecule we would like to use. So lets agree upon that we usually use approximative models for molecules, and that the first three approximations are the following ones:

There are further refinements, using energy models, quantum chemistry etc. But in many cases, the molecular structure elucidation primarily aims at the generation of the complete set of constitutional formulae that match with the given input data. MOLGEN is designed for that problem, i.e. it provides the constitutional formulae corresponding to a given compound and subject to restrictions on substructures etc. (see below).

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