Rg. Forsythe et al., ESTIMATION OF EQUILIBRIUM-CONSTANTS USING AUTOMATED GROUP-CONTRIBUTION METHODS, Computer applications in the biosciences, 13(5), 1997, pp. 537-543
Motivatin: Group contribution methods are frequently used for estimati
ng physical properties of compounds from their molecular structures. A
n algorithm for estimating Gibbs energies of formation through group c
ontribution methods has been automated in an object-oriented framework
. The algorithm decomposes compound structures according to a basis se
t of groups. It permits the use of wildcards and is able to distinguis
h between ring groups and chain groups that use similar search structu
res. Past methods relied on manual decomposition of compounds into con
stituent groups. Results: The software is writtn in Common LISP and re
quires <2 min to estimate Gibbs energies of formation for a database o
f 780 species of varying size and complexity. The software allows rapi
d expansion to incorporate different basis sets and to estimate a vari
ety of other physical properties.