Hi Robert,
What do you mean with structural formula? some thing like that CH3CH2CH3 ? or you refer to elemental composition? like that C3H8? On Tue, 2008-06-03 at 08:26 +0100, Robert Stones wrote: > 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 ------------------------------------------------------------------------- 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
