On Nov 8, 2013, at 2:50 AM, David van der Spoel wrote: > However even for good geometries OB has problems with bond orders > sometimes as I pointed out the other day. Is there anything that can be > done about that? Changing smiles?
Bond order perception is never going to be bullet-proof, particularly with the current approach which is general for formats with and without explicit hydrogens. Now that some things have cleared my desk, I’m working through some of these cases. I have a fix for the imine problem that should go in soon. I’m also thinking about how to modify the code for formats with explicit hydrogens. The bond order code is mine, and so this is one reason other people haven’t done much with it. Hope that helps, -Geoff ------------------------------------------------------------------------------ November Webinars for C, C++, Fortran Developers Accelerate application performance with scalable programming models. Explore techniques for threading, error checking, porting, and tuning. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60136231&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
