On Tue, Aug 26, 2008 at 4:46 PM, Christoph Steinbeck <[EMAIL PROTECTED]> wrote: > 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.
I approved the message this morning... it ended up in the need-approval queue. > 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 Christian, please file a bug report... We could easily write a unit test to make sure the range is OK... curious what might have caused this, but would guess that the logP calculation implementation in the CDK uses atom typing... 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
