Several scientists are involved in searching for new molecular descriptors able to catch new aspects of the molecular structure. This kind of research involves creativity and imagination together with solid theoretical basis to obtain numbers with some structural chemical meaning.
A molecular descriptor can be more or less useful, simple, interpretable, etc., but, in any case, it has to fulfil some mathematical requirements. In particular, the basic properties a molecular descriptor MUST HAVE are...
Author: Roberto Todeschini
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