the picture is of an isomer space (C3H7NO), with compact mode on and atoms rendered as circles. The code is here, for now:
http://gist.github.com/70342
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:
5 comments:
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...
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.
Aha, I am impressed with this blog, I just added this on my list of blogs about bioinformatics and chemoinformatics programming-
http://www.abhishek-tiwari.com/2009/02/30-blogs-about-bioinformatics-and.html
Gilleain, or on the left or right side... you choose :)
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