multiple structures (smiles) per row

User 24a985f585

28-01-2010 16:35:25





I'm using IJChem 3.0 (build: 090927). I don't seem to be able to view multiple structures for a given row of data.  No matter what I try, I'm restricted to one smiles depiction (structure) per row, the remaining smiles appearing only as text.  Is multiple-structure-per-row enabled within IJChem? 

thanks, Andy

ps. Unrelated probably, but I notice sometimes the IJC field parser gets confused by smiles strings in .csv files. 

example input:







ChemAxon fa971619eb

28-01-2010 16:49:34

Hi Andy,

Since IJC 3.0 it is possible to view additional columns as structures.

The JChem table contains a single "true" structure column, but additional text columns that contain strucutres (e.g smiles) can be displayed as structures, but in other aspects (e.g. search) they behave as normal text columns (unlike the "true" structure column which allows proper structure searching.

To display these text columns as structures you need to change the renderer for the column from the text renderer to the structure renderer. You do this in the table settings editor (click the last icon in the grid view toolbar). See here for more details:

I'm not sure about the problem with the parser. The problem could be that with all the funny characters in the smiles IJC cannot work out that the data is comma delimited (it tries to find the most common character to use as the delimiter). If this is the case you can manually set the demilimter to comma in the parser settings. If you think there is a real problem here could you provide us with some sample data?




User 24a985f585

29-01-2010 22:13:22

thanks Tim - now I know about the cell widgets.   on this topic, is it possible to control the cell (background) color?  i didn't see a widget setting for cell color.  what i have in mind is color-coding a table.  Initially, just manually color-coding cells (analogous to excel paint cell) individual cells, but eventually automated color-coding would be of interest.

cheers, Andy 

ChemAxon fa971619eb

31-01-2010 09:44:46

Hi Andy,

You can't manually change the background of individual cells, but there is a simple way to conditionally format numerical data. If you change the renderer (see the widget settings dialog) to "Simple colouring renderer" then you can specify a threshold a colours for values above and below that threshold. e.g. colour "good" values green and "bad" values red.

We are starting on some developments that will provide major improvements to the conditional formatting and visualisation of data, and hope to have this ready for later this year.