Noel O'Boyle wrote: > Are some of the wedge/hash bonds in typical MOL files unrelated to > stereochemistry? That is, are some purely for depiction? If I knew > this for sure, I would not retain the wedge/hash bond designations in > the input but just work them out from the perceived stereo.
YES. Lots of them. We see this all the time - people use wedge/hash to do pseudo-perspective drawings. This is particularly common with metals. http://www.emolecules.com/image?db=549&id=17252456&width=400&height=400 http://www.emolecules.com/image?db=549&id=718320&width=400&height=400 But I also see it all the time with organic molecules, particularly structures that are hard to draw in 2D (semi-cage ring systems that won't lay flat). People use hashes and wedges to try to make them look nice, that have nothing to do with stereochemistry. Craig ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
