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? 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
