Am Tuesday 23 January 2007 12:51 schrieb Robert Stones: > 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 ? AFAIK, no. But: There is a file org.openscience.cdk.applications.jchempaint.resources.text.funcgroups.txt, which is used for translating functional group names to molecules via smiles, currently only for jcp. This file could easily be used somewhere else and would need to be extended. Stefan > > 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
-- Stefan Kuhn B. Sc. M. A. Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de) Zülpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-7786 My public PGP key is available at http://pgp.mit.edu ------------------------------------------------------------------------- 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
