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On May 28, 2008, at 1:06 AM, Egon Willighagen wrote: > (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. Actually, you don't really require the Estate atom types to calculate the Estate indices (though the atom types could be used to generate look up tables). In any case, it's easy enough to add in the Estate code - should be done in a week or two - ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 - ------------------------------------------------------------------- A memorandum is written not to inform the reader, but to protect the writer. -- Dean Acheson -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.8 (Darwin) iEYEARECAAYFAkhHBPEACgkQZqGSLFHnnoQkWQCdFiW2R9m5udbcMnu76jQIfHvl iY8An0VVOCeCZxPZnxKgry9qX5bDjDWk =74aq -----END PGP SIGNATURE----- ------------------------------------------------------------------------- Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://sourceforge.net/services/buy/index.php _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
