Hi all Gasteiger charges calculated by cdk seems to be different from openbabel's Gasteiger charges. It would be the following reasons.
Cdk tutorial says: The calculation of the Gasteiger Marsili (PEOE) partial charges is based on [Gasteiger, J. and Marsili, M., Iterative partial equalization of orbital electronegative - a rapid access to atomic charges, Tetrahedron, 1980, 36:3219-3288]. This class only implements the original method which only applies to σ-bond systems. (Tutorial uses "elektronegativity". Is it mistype?) Does somebody have an idea which charges is common (normally used one) for Gasteiger charges? And if openbabel's Gasteiger charges is common, how can I calculate its charges by cdk. Thanks in advances. Takayuki KOTANI ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
