Collect. Czech. Chem. Commun.
2010, 75, 393-404
https://doi.org/10.1135/cccc2009533
Published online 2010-04-15 09:29:02
Tool for group contribution methods – computational fragmentation
Zdeňka Kolskáa,* and Pavel Petrusb,c
a Department of Chemistry, J. E. Purkinje University, České mládeže 8, 400 96 Ústí nad Labem, Czech Republic
b Department of Physics, J. E. Purkinje University, České mládeže 8, 400 96 Ústí nad Labem, Czech Republic
c Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, v.v.i., Rozvojová 2, 165 02 Prague 6, Czech Republic
Abstract
Group contribution methods are presently one of the universal and the most frequently used approach to estimate many physico-chemical properties of compounds. One of the important steps in development of group contribution method is a correct division of chemical structures of compounds into defined structural fragments. Computational program dividing automatically chemical structures of compounds (hydrocarbons and halogenated hydrocarbons) into structural fragments are now presented. For description of chemical structures of compounds and structural fragments we used SMILES format. New database of fragments and new record of fragments were created.
Keywords: Estimation methods; Group contribution method; SMILES format; Fragmentation.
References: 27 live references.
