||Predicting Chemical Parameters with Prolog.
Karickhoff, S. W. ;
Carreira, L. A. ;
Vellino, A. N. ;
Nute, D. E. ;
McDaniel, V. K. ;
||Georgia Univ., Athens.;Environmental Research Lab., Athens, GA.
Molecular structure ;
Chemical reactivity ;
SPARC program ;
Sparc Performs Automated Reasoning in Chemistry ;
||Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy.
Work is described that seeks to develop novel methods for the computer estimation of fundamental reactivity parameters strictly from molecular structure. Although the prototype system SPARC (Sparc Performs Automated Reasoning in Chemistry) deals only with the prediction of sunlight absorption spectra, the techniques escribed can be extended to other reactivity parameters such as hydrolysis rate constants.