Re: [Scaffoldhunter-users] query

[Prateek G. <pra...@gm...>]

hi,
thanks for clarifying the doubt .I am going through the hibernate part and
now i can proceed with my proposal.
regards,
Prateek


On Thu, Apr 25, 2013 at 3:42 PM, <nl...@us...> wrote:

> Hi Prateek,
>
> On Thursday 25 April 2013 14:09:05 Prateek Gupta wrote:
> > well currently I have prepared an algorithm for embedding JChemPaint as
> > structure editor for the query.
> > but I need to ask that JChemPaint saves and loads the editor structure in
> > CML and MDL mol format but only loads sdf format.
> > So I am employing a converter agent "obabel" so as to convert from CML to
> > sdf format.This sdf file can be used as dataset for the query.
> > Is there any discrepancy with this logic?
>
> OpenBabel is written in C++ and using it for a cross-platform Java
> application
> like Scaffold Hunter has several disadvantages. Moreover, there should be
> no
> need to introduce additional dependencies. JChemPaint is based on CDK and
> it
> is straightforward to load MDL mol files with CDK using the class MDLReader
> (see
>
> edu.udo.scaffoldhunter.model.datacalculation.DBMoleculeToCDKMoleculeTransform
> for example code). Basically SDF is a container format for MDL mol files.
>
>
> Regards,
>   Nils
>