Tim and Geoff, Thanks for the pointer, it worked.
Tim Vandermeersch wrote: >> >> int start_idx = ring->_path[0]; >> OBAtom *start_atom = GetAtomById(start_idx); > > GetAtomById is meant to be used together with the unique ids (GetId), > not indexes (1...N). These unique ids initially go from 0 to N-1 but > there can be gaps. > > Using (the old) GetAtom with the values in _path (result from GetIdx, > 1...N) would give you the correct behaviour. This function could be > renamed to make it more clear though. I've now got a new version of expand_kekulize() in kekule.cpp, it solves a fullerene correctly in a few milliseconds. There's still a lot of work to do on the details, and once I have the performance right, we need to correct some problems in the chemistry. But those are really two separate problems, and I think the performance is solved. Craig ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
