On Aug 10, 2007, at 1:23 PM, Andreas Schüller wrote: > Hello all, > > I noticed that for aromatic rings cdk-1.0.1 no longer creates SMILES > with lower case atom symbols, e.g. c1ccccc1 is written as > C=1C=CC=CC=1.
I think that this is not such a bad idea - basically it allows one to use ones own aromaticity algorithm to detect the aromaticity, rather than forcing the generators model (CDK in this case) of aromaticity onto the output SMILES ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- "355/113 -- Not the famous irrational number PI, but an incredible simulation!" ------------------------------------------------------------------------- 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
