On Thursday 30 August 2007 14:14:56 Peter Maas wrote: > Hi all, > > Actually I had exactly the same behavour. > The H-bond descriptor seems only the be working properly when you add > implicite hydrogens (which is also stated in the documentation). > > Brings me to the question. How is this handled in the Descriptor Engine? > Should one always add implicit or even explicit hydrogens to be on the save > side? I am not quite sure about it, but I would always use fully saturated molecules. There are some topological descriptors which should depend on it (like bond count), but I would also think that things like the charges are influenced (not sure, as I said, but a realistic descriptor would need Hs, I would argue). Stefan > Are there descriptors which have problems with explicite hydrogens? > > Also looked at the source code of Rajarshi Guha's Descriptor GUI. I can't > find were the hydrogens are checked or added. I tried the H-bond Donor > descriptor from this GUI but and it also return almost only ZERO's. > > Currently using CDK 1.0. > > Cheers, > > Peter > > --------------------- > Specs > Kluyverweg 6 > 2629 HT DELFT > The Netherlands > > p +31 15 2518139 (direct) > f +31 15 2518181 > www.specs.net > [EMAIL PROTECTED] > --------------------- > > > > ------------------------------------------------------------------------- > This SF.net email is sponsored by: Splunk Inc. > Still grepping through log files to find problems? Stop. > Now Search log events and configuration files using AJAX and a browser. > Download your FREE copy of Splunk now >> http://get.splunk.com/ > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user
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