Miriam, http://cdk.svn.sourceforge.net/viewvc/*checkout*/cdk/trunk/cdk/src/org/openscience/cdk/isomorphism/UniversalIsomorphismTester.java?revision=8299
has a description of an "abnormality" of UniversalIsomorphismTester regarding cyclopropane and isobutane, which are considered the same. :-) It looks like the problem is more severe in that cyclopropane is detected as a subgraph in any structure containing a isobutane moiety. Can you please file a bug for this? Cheers, Chris allouche miriame wrote: > Hi, I wonder if there is a problem with the cyclopropyl structure and > substructure detection > I call UniversalIsomorphismTester.isSubgraph(atomContainer, query) to > search for substructures in molecules > I get some wrong results, and these errors occur each time I search the > cyclopropyl subtructure > I don't kwow if it's a coincidence or if it is due to the structure > itself , here are some examples when I get wrong results > the call to the method isSubGraph return true > > C1CC1 subgraph of C1CC2CCC1C2 > C1CC1 subgraph of [EMAIL PROTECTED]@@H](CCc4ccccc34)[C@@H]2C1 > C1CC1 subgraph of C1CC2CCC1C2 > C1CC1 subgraph of C1CC2CCC3[C@@H](CCC4=CCC=CC34)[C@@H]2C1 > > > thanks for your help > Miriame ALLOUCHE > > ------------------------------------------------------------------------ > Besoin d'un e-mail ? Créez gratuitement un compte Windows Live Hotmail, > plus sûr, plus simple et plus complet ! Windows Live Hotmail > <http://www.windowslive.fr/hotmail/default.asp> > > > ------------------------------------------------------------------------ > > ------------------------------------------------------------------------- > 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 ------------------------------------------------------------------------- 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
