From: Noel O'B. <no...@ca...> - 2006-01-25 14:56:38
|
Nice work. I've updated http://www.redbrick.dcu.ie/~noel/SDG.html, and put SMILES strings (from OpenBabel) and indices in this time. There are still layout problems with: overlapping benzenes: 45, 58, 66, 69 (almost with 51, also) weird angles at SO2: 67 To be more pedantic, there are drawing problems with: C-N triple bonds: such as 38, 52, 56 (the three bonds appear to be different lengths) Apart from that, everything really looks fantastic and is of great quality. Now that the CDK has caught up to commercial alternatives, I think it is time to leave them in the dust...SVG output, anybody? (seeing as we now have native rendering in Firefox) Regards, Noel On Sun, 2006-01-22 at 16:33 +0100, Egon Willighagen wrote: > On Saturday 21 January 2006 20:04, Egon Willighagen wrote: > > On Saturday 21 January 2006 16:40, Christoph Steinbeck wrote: > > JCP 2.1.7 (in jcp21 branch) has a bug fix for this. It has not been ported > > to HEAD yet. I'll try to port it right now, as I actually need 2D layout > > working again in HEAD... > > I just applied the two line fix, and just commited this to CVS. I've converted > the ZINC SDF test file with 1000 compounds to a PDF with table, using > Rajarshi's draw2.java [1], and most compounds look rather good. > > One annoyance are the sulphates and phosphates with one would expect to be > drawn with 90 degrees angled, and the two double bonded oxygens to the sides. > BTW, another good use of the ZINC test data set, see the cdk-qa ML. > > The result: > > http://www.woc.science.ru.nl/devel/egonw/zinc.pdf > > Egon > > 1.http://blue.chem.psu.edu/~rajarshi/code/java/#draw2d > |