Tool for group contribution methods – computational fragmentation

[img]PDF - Authorized users only
Language: English
313Kb
Title:Tool for group contribution methods – computational fragmentation
Creators:
Kolská, Zdeňka
Petrus, Pavel
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 75, 4, pp. 393-404
Uncontrolled Keywords:SMILES format, Estimation methods, Fragmentation, Group contribution method

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.

Title:Tool for group contribution methods – computational fragmentation
Creators:
Kolská, Zdeňka
Petrus, Pavel
Uncontrolled Keywords:SMILES format, Estimation methods, Fragmentation, Group contribution method
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:75
Number:4
Page Range:pp. 393-404
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc2009533UNSPECIFIED
ID Code:5406
Item Type:Article
Deposited On:04 May 2010 14:08
Last Modified:04 May 2010 12:08

Citation

Kolská, Zdeňka; Petrus, Pavel (2010) Tool for group contribution methods – computational fragmentation. Collection of Czechoslovak Chemical Communications, 75 (4). pp. 393-404.

Repository Staff Only: item control page