Tool for group contribution methods – computational fragmentation

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.

Group Contribution Methods for Estimation of Selected Physico-Chemical Properties of Organic Compounds

“…For more universal usage of computer fragmentation a suitable computer program has been developed (Kolská & Petrus, 2010). The main goal of the newly developed program is to provide a powerful tool for authors using group contribution methods for automatic fragmentation of chemical structures.…”

Improving Group Contribution Methods by Distance Weighting

“…In our database, the chemical compounds are divided into structural groups. The division of the compounds into predetermined groups can be automated (Kolská and Petrus, 2010;Raymond and Rogers, 1999). Components whose NBP has neither been measured experimentally, nor calculated based on experimental values were excluded.…”