On Thu, Sep 10, 2009 at 9:58 AM, Vincent Le Guilloux<[email protected]> wrote: > - Is there any notable difference between SpanningTree and SSSR ? In term of > performance & algorithm.
The former only determines if an atom/bond is in a ring... but does not create sets. > - Just for my curiosity, is there a particular reason why atom type > configuration & aromaticity detection are not performed automatically when a > molecule is loaded ? In a single method that would do the job: percieve atom > types, set all existing flags and so on... It is not done upon loading, as one wants to read what's in the file, not what the CDK (i.e. some CDK algorithm) thinks is in the file. Egon -- Post-doc @ Uppsala University Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
