> I need to review and, in most cases, fix the SMILES chains coming out > from OpenBabel for inorganic compounds (either manually or > semiautomatically). I am also stuck to version 2.2.3 because versions > newer than this perform worse for inorganic compounds.
If you can give some bug reports or somewhat more detailed descriptions of the problems we'd obviously really appreciate it. I suspect many of these issues can be resolved, but if we're operating in a vacuum, it's hard to know what bugs exist. For example, we're firming up plans for v2.4, and obviously, I'd prefer to have improved inorganic / organometallic support. As you say, some issues are inevitable, since there is a mismatch between inorganic / organometallic bonding and the valence bond model, but that doesn't mean we can't aim to represent things well. For example, the latest development code has improved support for "zero order" bonds, including an extension to the SD file format. All of these discussions are quite productive, thanks! -Geoff ------------------------------------------------------------------------------ Rapidly troubleshoot problems before they affect your business. Most IT organizations don't have a clear picture of how application performance affects their revenue. With AppDynamics, you get 100% visibility into your Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! http://pubads.g.doubleclick.net/gampad/clk?id=84349831&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
