CanonicalLabeler isn't changing the order, but setting a label InvPair.CANONICAL_LABEL of type Integer, which gives the order. Stefan
PS very bad comment, will add some better comment > > -----Ursprüngliche Nachricht----- > > Von: Alexander Klenner <[EMAIL PROTECTED]> > > Gesendet: 05.09.07 13:42:48 > > An: [email protected] > > Betreff: [Cdk-user] CanonicalLabeler > > > > > > Hello, > > > > does anybody know what the CanonicalLabeler is supposed to do exactly? I > > thought it was meant to somehow sort atoms which belong to an > > iAtomContainer in a way, that two identical molecules with random ( and > > different ) atom order have exactly the same order after using the > > > > canonLabel() > > > > method of CanonicalLabeler. > > > > But this is not the case for a few molecules i have tested so far. > > Actually the order of the atoms in the iAtomContainer isn't touched at all. > > > > Thanks for any help or advice, > > > > Alex Klenner > > > > > > > > > > ------------------------------------------------------------------------- > > 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 > > > > __________________________________________________________________________ Erweitern Sie FreeMail zu einem noch leistungsstärkeren E-Mail-Postfach! Mehr Infos unter http://produkte.web.de/club/?mc=021131 ------------------------------------------------------------------------- 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
