Andreas Schüller wrote: > To make my point clear finally :-) > > I would expect the SmilesParser to deduce bond orders, even if they were > not explicitly given.
CDK's approach to this should always be that of Lego(TM): Provide building blocks and not monolithic solutions. The SMILESParser should parse what is in the SMILES and not more. If the chemoinformatician then desires to do more, he or she will apply a BondOrderResolver or an AromaticityDetector or whatever. To be explicit: We shall not try to deduce bond orders which are not explicitly given from within SMILESParser, but CDK will need to provide additional building blocks for this, so one can do it if one needs to. This is a toolkit library and should be of greatest modularity possible. Cheers, Chris ------------------------------------------------------------------------- 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 [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
