From: Christoph S. <c.s...@un...> - 2006-01-25 21:24:12
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Noel O'Boyle wrote: > Nice work. I've updated http://www.redbrick.dcu.ie/~noel/SDG.html, and > put SMILES strings (from OpenBabel) and indices in this time. >=20 > There are still layout problems with: > overlapping benzenes: 45, 58, 66, 69 (almost with 51, also) > weird angles at SO2: 67 >=20 > 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) Thanks for the report. Even if I repeat myself: This is really the first = time=20 that I get statistical data on the performance of SDG and can see what wo= rks and=20 what doesn't. Now, debugging should be easy. The overlapping benzenes require new code, which takes whole ring nuclei = and=20 checks whether their bounding box overlaps. The triple bonds are of same length, initially, and then a square box of=20 background fill color, slightly larger than the element symbol, is drawn = where=20 the symbol will be, and then the symbol is drawn. Depending on the angle = of the=20 bond, this leads to strange looks, because the background color box is al= ways=20 drawn in the same orientation. > Apart from that, everything really looks fantastic and is of great > quality. Thanks. > Now that the CDK has caught up to commercial alternatives, I think it i= s > time to leave them in the dust...SVG output, anybody? (seeing as we now > have native rendering in Firefox) Done. The attached SVG is exported using JChemPaint (read: the CDK SDG, t= he CDK=20 renderer, and the BATIC SVG output). If you cannot see anything when opening the file, scroll down. :-) The=20 coordinates seem to be chosen somewhat badly. Cheers, Chris --=20 Priv. Doz. Dr. Christoph Steinbeck (c.s...@un...) Head of the Research Group for Molecular Informatics Cologne University BioInformatics Center (http://almost.cubic.uni-koeln.d= e) Z=FClpicher Str. 47, 50674 Cologne Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. |