Hi Andreas On 8/10/07, Andreas Schüller <[EMAIL PROTECTED]> wrote: > 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.
Yes, that is deliberately, as the CDK has trouble reading the former, and no problems with the latter (deciding where the double bonds should be is not working 100% correctly). Therefore, to ensure roundtripping CDK -> SMILES -> CDK is working properly, it uses the second option. (SMILES are not really unique anyway, but you might need to update your SMILES tables, it you use it for look up.) Egon ------------------------------------------------------------------------- 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
