On 9/30/07, Christoph Steinbeck <[EMAIL PROTECTED]> wrote: > Egon Willighagen wrote: > > Why not simple WYSIWYG? -> You see no double bonds (SMILES, MDL), but > > marks of sp2 (SMILES) or aromaticity (MDL bond type 4), so you get no > > double bonds but markers of sp2 or aromaticity. > > I agree. > What you get *is* a fully fledged molecule. It is connected, has all the > element symbols and the bond orders (e.g. "aromatic") or attributes that > were in the SMILES. After all, having alternating patterns of double and > single bonds where there should be "aromatic" is not exactly correct, > right :-)
Removed deducing of bond orders from the SmilesParser. Effect: the SmilesParser is super fast now. Aromaticity detection is still done, but the CDKHueckelAromaticityDetector needs some tweaking it seems. Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- 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
