Use of structure meatrix widget

Hi, Currently it seems the structure grid matrix widget only works for a structure column with cartridge index on it, or may be structure column from JChemBase table. I have a case where I have over 60 million structures from different patents, as you know some of these structures might be the same, this is the reason I did not put the cartridge index on it, instead I put the cartridge index on the unique smiles. However when user look at the structures from a patent in a form view they do prefer to look at whole bunch of them in grid matrix view. I can only render the structure from smiles, however I cannot use the matrix widget in my situation.

 

Is there a trick you can suggest wihout putting the cartridge index on the 60 million structure table. I thought about turn the 60 million strucuture table to a JChemBase table.

 

Thanks

Dong

Hi Dong,

The molecules matrix widget doesn't support text types, so you will indeed need to have this table be either a JChemBase table or a cartridge-indexed structure table in order to see any structures here.

Switching the separate table to a JChemBase or cartridge table with a relationship would be a painless way to get a functioning molecules matrix into your form.

Good luck!

Erin

with 60 million mols I hesitate to put the cart index on it, it will take so much memory. I thought about the jchembase table, but I also want to save the disc space, can I define fp_size as 1, truthfully I will not do structure search on the table, is the 16 the minimum size? Is there a jchem function/command in oracel I can use to easily turn the table into jchembase table ....I used to use jcman to do this. The pain with jchembase table is I would have to upgrade it every time the IJC gets updated. I wish the grid matrix can accept plain smiles, it is a very useful widget.

Thanks

Dong 

Dong, 

If you don't need to do any structure searching, you can display smiles as a structure in a grid view. Fingerprints are only needed if you want to do calculations or structure searching. To simply display smiles as structures, go ahead and use a standard table. Then, right click on the column for the smiles and choose Customize Widget Setting. Under Cell Rendered, choose Structure Renderer. This will display the smiles as a structure.

Hope this helps!

Erin

Are you sure structure mattrix widget work with the smiles? It did not work for me even for the latest version of the IJC

Structure renderer can render text fields only for Table and Structure pane widget. Molecules matrix widget doesn't support this feature.

MolMatrix is going to work with SMILES in upcoming 5.12 Instant JChem release.