Thorsten Meinl wrote: >> 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.
Yes, I think we can safely state that adding Hydrogens is always needed. Cheers, Chris -- Dr. Christoph Steinbeck Head of Chemoinformatics and Metabolism European Bioinformatics Institute (EBI) Wellcome Trust Genome Campus Hinxton, Cambridge CB10 1SD UK Phone +44 1223 49 2640 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. ------------------------------------------------------------------------- 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
