On Fri, Jun 6, 2008 at 12:52 AM, Rajarshi Guha <[EMAIL PROTECTED]> wrote: > On May 23, 2008, at 10:39 AM, Ola Spjuth wrote: >> I still would like to get an optional AtomContainer or >> AtomContainerSet back from the descriptorcalculation, in order to >> be able to visualize it in 2D/3D. I'm aware that not all >> descriptors support this, but I'd like the possibility.
<snip> > This would certainly be useful, but by definition specific to a given > descriptor. I can see a part of the interface being modified to have > a method to return an IAtomContainer - for irrelevant descriptors it > would return NULL. The QSAR descriptor classes are just (or should be) just wrappers around actual functionality... if there is some property for which the given substructure is interesting to be colored, it should have been available as separate API anyway... So, I don't think we should extend the QSAR descriptor API with such functionality. Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- Check out the new SourceForge.net Marketplace. It's the best place to buy or sell services for just about anything Open Source. http://sourceforge.net/services/buy/index.php _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
