I'm in the process of migrating a number of Derby databases to a mySQL server, and I want to exploit the relational capacities of IJC, ideally by integrating all projects into a single database. However, being used to grid views only, which allow for easy comparison of structures and SAR, the form view-based approach will be perceived as a serious drawback by many users.
In addition to the form views, I would like to be able to automatically generate SAR summary tables in a grid view, with searchable structures, and selected database fields associated with these (e.g. IC50, permeability, metabolic stability, solubility etc.) from the relational database. Part of this could maybe done by creating mySQL entity (a virtual view), but this doesn't support structures as far as I know.
Has anyone any experience with this and maybe an elegant yet simple solution, apart from exporting to JChem for Excel?
as per our call, I have created a bug report and will discuss the possibility of visualising structures on database views promoted to entity.
For internal reference, IJC-7698 and IJC-6213
Wishing all the best
Hi again David,
I tried the procedure with creating a view directly in the database with mySQL using IJC 6.3.3, and sure enough I am able to pull up structures. So the problem we came across looks like a bug in the latest version.
However, when I tried a substructure search I get an error stating:
'Table 'new_view' does not exist
new_view is that database view I created using mySQL Workbecnh and which I succeeded to promote to an entity.
I strongly feel though that this is the way forward to what I want to achieve.
this is good news, meaning that if we would be able to handle the structures from within a database view, would solve your problem.
Also thank you for verifying that the bug we discovered is indeed some regression in the latest version.
but note also my comment on the substructure searching not working (at least in 6.3.3)...
Yes, if you try to perform a substructure search on a view, it will not work in current state.
Or does this happen when performing regular search too on the original table that the view is created over?
No, substructure searching works fine in the original table but not in the view. This would be a significant drawback still...
I will also discuss this possibility to the new feature with the developers. I am currently not sure, if just enabling display of structures on a database view would allow substructure search that easily. I will keep you updated.
I can add that promoting structures from a database view in IJC 220.127.116.11 and 18.104.22.168 appears to work fine, but unfortunately no support for structural queries in the view.
Interestingly, when promoting the view, the options for allowing empty structures and duplicate structures are available, suggesting support for structural queries.