Is it possible to define a chemical group to be recognized as a SMILES within CDK.
e.g. for GLUCURONIC ACID instead of representing this as C1(C(C(OC(C1O)O)C(=O)O)O)O ... I can define it as GlucA - is there already a SMILES convention for this ? Aplogies for my ignorance not a chemist. CSL Bioinformatics Internet Pages at http://bioinformatics.csl.gov.uk ---------------------------------------------------------------------- Robert Stones MRes, BSc Phone: +44 (0)1904 462675 Higher Bioinformatics Specialist GTN: 5129 2675 Central Science Laboratory Fax: +44 (0)1904 462111 Sand Hutton Email: [EMAIL PROTECTED] York YO41 1LZ Web: http://www.csl.gov.uk ---------------------------------------------------------------------- ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys - and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
