> I think the all-axial groups are the result of trying to configure as many > bonds as trans as possible.
Yes, exactly. So there needs to be a special case for ring bonds. > By looking at the current code, it seems implementing the new DG method > wouldn't be incompatible with the perception of higher-order bond geometries. No, not at all. > Although, following up on the old discussion started by Noel, I'm suspecting > that specific section of the code could benefit by being rewritten to use > SMARTS (i.e., generic topologies of 5-bonded atoms), and remove all the "if" > statements. The code probably needs better commenting, but I don't think that using SMARTS would be the way to go. -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
