How to find a Component's parent sgroup that is a Mixture

Hi Support,

I need to get the parent/child relationship among components of a Molecule. I have a component (sgroup type 13) drawn within a Mixture bracket. When I tried to get childCompSgroup.getParentSgroup() it's NULL. It should be the Mixture Sgroup. This is not a problem when the parent is also a Component type Sgroup.

I also inspected the Bracket class to see if it have any parent/child relationship information. I didn't see anything related.

Is there a way to find out the parent/child relationship among all type of sgroups, including Mixture?

I use JChem lib version 15.6.1 on Linux.

 

Thanks for your help.

Tom

 

Hi,

Can you please attach the molecule file that you are working with?

Regards, Domi

Hi Domi,

I've attached the structure file.

Thanks,

Tom

Hi Tom,

Sorry for the late answer. Regularily the child/parent relationships should be accessed by the methods you've mentioned. Therefore if they are not there then it is either intended or it is a bug of the drawing tool, or the molecule importer. Can you tell it how do you get this molecule object? Do you draw it? Do you get it from some file (sdf, mrv, smiles..)?

Thanks, Domi

Domi,

One file was generated with ISIS Sketcher and the other was drawn with Marvin Sketcher.

I realize now that our company has a support team from ChemAxon for our current project and they also started looking into this issue. I'll stop posting further for this topic on the forum so that you don't waste your time working on the same issue.

Thanks for your help.

Tom