A quick example of a mini-application made using the new JChempaint renderer:

the picture is of an isomer space (C3H7NO), with compact mode on and atoms rendered as circles. The code is here, for now:

which is a kind of dumb way to achieve this, as it creates an instance of a renderer for each molecule, instead of adding them to a molecule set, and then laying that out...

edit: just realised; it's rendering the hydrogens as compact black circles :(

edit2: Ahhh. that's better:

edit3: Ha! This was a mistake, but it looks kind of cool:


Rajarshi said…
Very cool. From your description I understand that it'd be possible to layout multiple molecules with a single renderer? Does this mean it can layout disconnected components? Or should that be done by splitting it up and supplying it as a 2 item IMoleculeSet?
I just wondered if this might be a better molecular table for Bioclipse... I know the traditional spreadsheet approach, with structures and properties in rows...

But Bioclipse actually has a Properties View, so why not show a table like yours, and just have all the properties stay i nthe Properties View...
gilleain said…
Rajarshi: It's possible to render disconnected atom containers, or molecule sets. However, the renderer will not lay them out.

A nice (future!) project would be to make layout managers - probably using the same command design pattern as java does (LayoutManager).

Egon: Maybe, maybe not. When you get very large numbers, there's not much difference between 5 columns of 100 rows and one column and 500 rows.

Well, okay, so the difference is 400, but still.

Oh, now I see. The properties for each item would be down below. Hmmm.
Abhishek Tiwari said…
Aha, I am impressed with this blog, I just added this on my list of blogs about bioinformatics and chemoinformatics programming-
Gilleain, or on the left or right side... you choose :)