Abstract
The molecular similarity problem is addressed within the recently proposed information-theoretic (IT) approach to molecular electronic structure. In this Communication Theory of the chemical bond the direct criteria of the overall similarity are formulated in terms of the conditional-entropy (average noise, IT-covalency) and mutual-information (information flow, IT-ionicity) descriptors of the compared molecular communication systems, and the associated variational principles for their maximum entropy/information resemblance are formulated and discussed. Implications for molecular similarity from the parallel and sequential arrangements of the compared information channels of molecules or their fragments are investigated and tested on illustrative π-electron systems.
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Nalewajski, R.F. On molecular similarity in communication theory of the chemical bond. J Math Chem 45, 607–626 (2009). https://doi.org/10.1007/s10910-007-9345-4
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DOI: https://doi.org/10.1007/s10910-007-9345-4