Hi all, One of KNIME's users has found a strange effect with some of the CDK nodes. Parsing molecules with explicit hydrogens and generating 2D coordinates for structure diagrams works fine. But after he added explicit hydrogen atoms to the molecules and again generated 2D coordinates for the changed molecules, in the structure diagrams almost all hetero atoms are display as carbon (there are very few exception, without any regularity). However, if the internal CDK representation is translated back into a textual format the molecules look just fine. So I suspect it has something to do with the Renderer2D having problems drawing molecules with explicit hydrogens. Any ideas?
Regards, Thorsten -- Thorsten Meinl room: Z815 Nycomed Chair for Bioinformatics fax: +49 (0)7531 88-5132 and Information Mining phone: +49 (0)7531 88-5016 Box M712, 78457 Konstanz, Germany ------------------------------------------------------------------------- Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://ad.doubleclick.net/clk;164216239;13503038;w?http://sf.net/marketplace _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
