Re: [Cdk-devel] JOELib - a java based computational chemistry package

[Egon W. <eg...@sc...>]

On Monday 4 February 2002 14:42, Christoph Steinbeck wrote:
> E.L. Willighagen wrote:
> > On Monday 04 February 2002 11:47, Christoph Steinbeck wrote:
> >>Interesting stuff. Could be used as a sub-library of the CDK. In this
> >>case we would just need a cdk.Molekule <-> JOEMol converter.
> >>
> >><http://joelib.sourceforge.net/>
> >
> > Does not seem to have much code that CDK does not have...
>
> Ah, ok, I should have elaborated a little more on that :-)
> The autor contacted me to tell me about his port of a SMARTS
> substructure search. Very important feature, which we do not have. That
> was almost my only reason for posting, since we do have neiter SMILES
> nor SMARTS handling and no substructure search yet (Although Hendrik is
> heavily working on that.)

Ok. Is the author interested in porting the algorithms to CDK? Anyway, on 
second thought i think it is better to port the algorithm instead of making 
an interface...

Egon