Christian, have you ever received any answer on this? This message showed up in my mailbox only today (26-08-08) but seems to have been sent 19 days ago.
CDK News issue 3/1 had an article on the logP quality assurance that we did and shows how CDK logP performs vs. various other impls. http://downloads.sourceforge.net/cdk/cdknews3.1.pdf The values shown in these plots are certainly not in the range that you report. The problem could have arisen from either the KNIME impl or some changes introducing problems in CDK after the article was written Cheers, Chris Christian Grunwald wrote: > Dear colleagues, > > I was quite happy when I found out that it is possible to use KNIME for > the calculation of ADME properties such as logP and TPSA. However, when I > compared the results with reference data (PSA from Sybyl calculations, logP > from TSAR) there seems to be errors in CDK or KNIME or the CDK > implementation in KNIME. Especially, logPs are calculated in a range from > 15 to 45 but should be about 3. There are also sometimes differences of > greater than 50 % between TPSA and Sybyl PSA data. What are the reasons for > this? > > Thank you very much in advance > Christian > > ____________________________ > Dr. Christian Grunwald > elbion GmbH > Meissner Str. 191 > 01445 Radebeul > Germany > Phone: +49-351-4043 1552 > Fax: +49-351-4043 5552 > [EMAIL PROTECTED] > www.elbion.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 -- 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
