Re: [Scaffoldhunter-users] query

[<nl...@us...>]

Hi Prateek,

thanks for your detailed ideas regarding the project.

On Saturday 27 April 2013 15:02:13 you wrote:
> 2)function calljcp()
> *)Addition of a button for providing as a link to the JChemPaint editor in
> the filter panel in the edu/udo/scaffoldhunter/model/db.This would call the
> JCP class and its different functions .This would require  Java GUI coding
> for button and an important part of using shell functions or OS functions
> for initiation of the JChemPaint.jar files in the lib folder.This will be
> basically importing the I/O java library, maintaining the buffers and using
> Runtime module to start the process of JChemPaint during the running of the
> SH application.

The integration of JChemPaint should be as seamless as possible. There should 
be no need to use shell or OS functions since Scaffold Hunter and JChemPaint 
are both written in Java.

> *)After this the editor would start and the user will be able to edit the
> molecular structure as per requirement.The file containing the structure
> would be created and would be saved in the format MDL mol.This would be the
> file that would be read as a query for the filtering mechanism.

It would be more desirable not to save the file, but to directly get the query 
structure as an object from JChemPaint. However, filter rules can be stored 
with the user profile and this should also work for substructure filtering. 
For this reason the query structure should be saved in MDL mol file format 
with the profile in database.


Regards,
  Nils