As I said before, I work with a group of molecules, so a smiles is being processed, for example, is this:
CC1C=CC(=CC1)S(=O)ON Other smiles can be the following: NOS(=O)C=1C=CCCC=1 CCCOC(=O)C1C=CC(=CC1)S(=O)ON Each one of these smiles are the MCSS between two molecules (if you remember my previous mails, I work with MCSS and uncommon part of molecules). Thanks! -----Mensaje original----- De: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] En nombre de Rajarshi Guha Enviado el: miércoles, 21 de noviembre de 2007 19:26 Para: Javi Muriel Zafra CC: cdk-user@lists.sourceforge.net Asunto: Re: [Cdk-user] Store molecules in a database On Nov 21, 2007 12:43 PM, Javi Muriel Zafra <[EMAIL PROTECTED]> wrote: > > org.openscience.cdk.geometry.GeometryToolsInternalCoordinates.distance > Calcul > ator(GeometryToolsInternalCoordinates.java:590) >... > What is the SMILES that is being processed? -- Rajarshi Guha ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
