Egon,
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
The resulting logP values look very reasonable and I am sure that the TPSA
calculation also will yield more accurate data (in comparison with Sybyl
PSA). Thank you very much for this hint.
With best regards
Christian
To all: Excuse me for this stupid question and thank you for your help.
"Egon
Willighagen"
<egon.willighagen An
@gmail.com> "Christian Grunwald"
<[EMAIL PROTECTED]>
27.08.2008 08:01 Kopie
"Christoph Steinbeck"
<[EMAIL PROTECTED]>, "Thorsten
Meinl"
<[EMAIL PROTECTED]>,
[email protected],
"Michael Berthold"
<[EMAIL PROTECTED]>
Thema
Re: [Cdk-user] Antwort: Re:
KNIME/CDK calculations: problems
with logP and TPSA
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
