Use of Atomic and Bond Parameters in a Spectral Representation of a Molecule for Physical Property Determination
Edward S. Blurock · Journal of Chemical Information and Computer Sciences · 1998
A representation of a molecule for structure−property correlation (QSPR) studies is introduced. It is a generalization of feature counting but is not limited to atomic number, types of bonds, or other simple features. Thereby a molecule is represented as a spectra of atomic and bond parameters resulting from molecular calculations (semiempirical, ab initio, etc.). Value ranges are counted. The calculational method determines what information is represented in the molecular description. The main use of this representation is in inductive learning analysis of relationships between experimental molecular properties and molecular substructures. An example is given using semiempirical calculations as the basis for the spectra.