(redirected to cdk-user) On Tue, May 27, 2008 at 7:03 PM, Christoph Steinbeck <[EMAIL PROTECTED]> wrote: > is anyone aware of an open implementation of the following: > > Electrotopological State Index (E-State): > (aus: http://www.ualberta.ca/~csps/JPPS7(1)/R.Carrasco/QSAR.htm#1) > > The electrotopological state index (E-state) is developed from > chemical graph theory and uses the chemical graph > (hydrogen-suppressed skeleton) for generation of atom-level > structure indices. The index is based on the electronic > effect of each atom on the other atoms in the molecule as > modified by molecular topology. > > Any hint appreciated.
There is an E-State atom typer in cdk.atomtype written by Todd Martin (EPA) (just added a @cdk.keyword to the source code, to have it show up on the index [0]). It's used by the ALogP descriptor. But I am not aware of something calculating the electrotopological state index itself. Egon 0.http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/keywords.html -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
