Geoffrey Hutchison wrote: >> In this code OBDepict draws the molecule and an abstract class >> OBPainter does the rendering. There are three derived classes, all of >> which use an external library for the graphics. > > Do we need to add Cmake tests for the external libraries? I assume "yes."
The classes that use external libraries are not currently included in OpenBabel and would clearly need tests if they were to be. > I noticed your "superatom" list. I'm working on a list from ChemDraw > -- which seems to be more comprehensive than the list currently in SVN. > The ChemDraw aliases don't yet have SMILES, but they should be fairly > easy to derive. This includes aliases like "C6H6" and "Ala", which seem > to be useful for interpreting 2D files and depiction. I don't know if > there are any other "open" lists, but I assume you've already > done some hunting. > > Anyone with suggestions on where to get lists of 2D abbreviations? There's another large list in ChemSketch, but we can't copy any of these commercial ones wholesale. Apart from Igor's from Osra I haven't seen any other open ones. I'm also not close enough to the subject to know which aliases are important, and especially so when they come close to being "residues". Let's hope somebody has a nice (freely available) collection as happened with SMARTS patterns for functional groups. Or maybe they could be extracted from collections of chemical files, like you did with fragments. Chris ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
