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
