Egon,
I have just sent an answer to Christoph. I will forward this e-mail to you.
It includes also a short description of the components I used for the logP
calculation. Do you need more information?
With best regards
Christian
"Egon
Willighagen"
<egon.willighagen An
@gmail.com> "Christoph Steinbeck"
<[EMAIL PROTECTED]>
26.08.2008 16:51 Kopie
"Christian Grunwald"
<[EMAIL PROTECTED]>,
"Thorsten Meinl"
<[EMAIL PROTECTED]>,
[email protected],
"Michael Berthold"
<[EMAIL PROTECTED]>
Thema
Re: [Cdk-user] KNIME/CDK
calculations: problems with logP
and TPSA
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
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