On Thu, Mar 14, 2013 at 07:57:23AM -0500, Geoffrey Hutchison wrote: > > I have previously asked some questions here about bond-order/atom type > > detection and we are now going through a dataset of ~2000 molecules > > manually to see whether double bonds generated by OB are in the right > > place. There a few systems, in particular with five-rings, where > > problems occur. It seems to me that these errors can be detected > > relatively easy (just looking for C with 3 bonds would help). > > If you can get me a set of such mistakes, I can certainly adjust the bond > order code. > > > Somebody here said he was working on a complete new algorithm for this > > purpose > > I haven't seen such a thread. I wrote the majority of the > existing code, based on Roger Sayle's "Cruft to Content" talk > which you can find online.
I think it was the thread where I mentioned I'm working on kekulization algorithm using graph theory (maximum matching). It has been quite some time when I last looked at that code and it is not yet usable. It works well with carbon-only aromatics, but I still have to deal with heteroatoms. Reinis ------------------------------------------------------------------------------ Own the Future-Intel® Level Up Game Demo Contest 2013 Rise to greatness in Intel's independent game demo contest. Compete for recognition, cash, and the chance to get your game on Steam. $5K grand prize plus 10 genre and skill prizes. Submit your demo by 6/6/13. http://p.sf.net/sfu/intel_levelupd2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
