Using CDK are there methods for generating a SMILES from a structural formula string and calculate the mass from the structural formula.
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 ---------------------------------------------------------------------- ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
