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Showing posts from February, 2009


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:

lone pair rendering

JCP now has minimal lone pair display. I would prefer the layout to be at the corners of a square, rather than on the edges. Videlicet, they are currently only at N, W, S, E; I think that NW, SW, SW, and NE would be better.
Strangely lone pairs don't seem to appear in CML files when written out, but Egon says he will look at this. Perhaps I should file a bug report... Oh, and radicals are implemented too, but I don't have a picture of that (see right). They are in different generators, but I guess a single 'DotGenerator' could do both :)