On Wed, Aug 27, 2008 at 7:45 AM, Christian Grunwald <[EMAIL PROTECTED]> wrote: > Maybe I used the wrong Knime components for the calculation of the logP? > Here is the scheme used for the calculation: > > SDF_Reader -> SDF_to_CDK -> XLogP -> XLS_Writer > > I am still very interested in getting to know how to calculate XlogP data > with Knime. Thank you in advance for any help.
Does your input have explicit hydrogens? Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- 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
