=ADD=
=reftype=
14
=number=
98-13
=url=
ftp://ftp.risc.uni-linz.ac.at/pub/techreports/1998/98-13.ps.gz
=year=
1998
=month=
07
=author=
Blurock; Edward S.
=title=
Use of Atomic and Bond Parameters in a Spectral Representation of a Molecule for Physical Property Determination
=abstract=
A method was introduced is a generalization of simple counting
procedures of atomic and bond information.  Instead of being limited
to traditional counts such as atomic number or types of bonds, a
molecule is represented in terms of a {\it spectra} of atomic and bond
parameters resulting from molecular calculations (semi-empirical, ab
initio, etc.).  Which semi-empirical or ab initio method one uses is
the determining factor as to what information is represented in the
molecular description.  The main use of this method is in inductive
learning analysis of the relationship between an experimental
molecular property and molecular substructures.  An example is given
using semi-empirical calculations as the basis for the spectra.  Since
this spectral description comprises calculated physical parameters
describing the atomic and bonding character of the molecule, the
results of the analysis can be better associated with real physical
mechanisms.
=howpublished=
Journal of Chemical Information and Comuputer Science, 1998
=sponsor=