Hi, I checked your remarks and corrected the linker related problems. I cannot submit the changes, because I don't have an actual svn checkout. I attached the revised GenerateFragment class, maybe Egon or someone else could commit this please? I didn't add Murcko side chains and in the moment I don't plan to do it.
best regards Christian -------- Original-Nachricht -------- Datum: Wed, 11 Jul 2007 17:13:30 +0200 Von: "Peter Maas" <[EMAIL PROTECTED]> An: [email protected] Betreff: [Cdk-user] Murcko Frameworks > Hi All, > > I'm trying to use the Murcko frameworks which are part of the > org.openscience.cdk.tools.GenerateFragments. > > getMurckoFrameworksAsSmileArray() gives me the expected frameworks. > getLinkerFragmentsAsSmileArray() does NOT give me the expected linkers. > Actually it provides some of the frameworks. It does not give all the > frameworks provided by getMurckoFrameworksAsSmileArray() but it skips a > few. > Apparently it ignores the zero-atom linker fragments. > > Is this intended behavior? > Is anybody planning to add the Murcko side chains as well? > > Thanks, > > Peter > > > > > ------------------------------------------------------------------------- > This SF.net email is sponsored by DB2 Express > Download DB2 Express C - the FREE version of DB2 express and take > control of your XML. No limits. Just data. Click to get it now. > http://sourceforge.net/powerbar/db2/ > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user -- GMX FreeMail: 1 GB Postfach, 5 E-Mail-Adressen, 10 Free SMS. Alle Infos und kostenlose Anmeldung: http://www.gmx.net/de/go/freemail
GenerateFragments.java
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