Hi all, > This seems to solve the problem: No, there were no explicit hydrogens. I > have now incuded the "Hydrogen Adder": > > SDF_Reader -> SDF_to_CDK -> Hydrogen_Adder -> XLogP -> XLS_Writer Does this essentially mean, that the logP calculation always needs explicit hydrogens (yes, the non-chemist speaking ;-))? If so, then it would be a good idea to automatically add them in the node. BTW, we will very soon start rewriting the CDK integration (e.g. adopting to the latest CDK code, automatic 2D coordinate generation upon converting to CDK, ...). Are there any suggestions you guys have for the CDK KNIME nodes?
Regards, Thorsten -- Thorsten Meinl room: Z815 Nycomed Chair for Bioinformatics fax: +49 7531 88-5132 and Information Mining phone: +49 7531 88-5016 Box 712, 78457 Konstanz, Germany ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
