True, the SMILES parser does. The other readers don't, as far as I checked.
In my specific case I perform virtual reactions to create new molecules. So I would need a way for hybridization detection without using a reader, just passing a molecule. Anyhow it's not really a serious problem, I was just being curious whether the feature existed. Looking forward to your new atom typer. -Andreas Egon Willighagen wrote: > Andreas, > > On 8/11/07, Andreas Schüller <[EMAIL PROTECTED]> wrote: >> But still the problem remains, that the hybridization of an atom is >> never set in CDK. > > Well, the SMILES parser sets the hybridization. Additionally, the > Mol2Reader should set it, and the CMLReader might do this too, not > sure, though... Moreover, I am working on a new atom type perception > architecture, which will set this kind of properties too. > > Egon > -- Andreas Schüller PhD student in the research group of Prof. Dr. Gisbert Schneider Johann Wolfgang Goethe University Beilstein-endowed Chair for Chemoinformatics Building B - 3rd floor Siesmayerstr. 70 60323 Frankfurt am Main Germany Tel.: +49 69 798 24879 Fax: +49 69 798 24880 http://www.modlab.de/ ------------------------------------------------------------------------- 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
