Tool for Group Contribution Methods - Computational Fragmentation.

0485716 - ÚCHP 2018 RIV CZ eng J - Článek v odborném periodiku
Kolská, Z. - Petrus, Pavel
Tool for Group Contribution Methods - Computational Fragmentation.
Collection of Czechoslovak Chemical Communications. Roč. 75, č. 4 (2010), s. 393-404. ISSN 0010-0765
Grant CEP: GA AV ČR IAA400720710
Institucionální podpora: RVO:67985858
Klíčová slova: estimation methods * group contribution method * SMILES format
Obor OECD: Physical chemistry
Impakt faktor: 0.853, rok: 2010

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.
Trvalý link: http://hdl.handle.net/11104/0280667