I always flag a few e-mails for upcoming releases. Do you still want to propose a different ordering for FindAngles / OBMolAngleIter?
-Geoff On Apr 23, 2009, at 5:35 PM, Iordan Hristov wrote: >> The Open Babel "FindAngles" method doesn't work like you're expecting. >> Instead, it starts at the first atom (0 in Pybel notation) and looks for two >> neighbors. > > If that was the case in H-O-O-H we would get the correct angle sequence H-O-O > but we get O-H-O for the first angle. > >> Instead, you seem to be expecting that it finds the first atom, then goes to >> a neighbor, and then to the next. > > Well, I think people who will use the iterator would expect nothing more or > less than the angles that actually appear in their molecules. As it is right > now we get some mangled version of the angles with the atoms permuted. If the > intent of OBMolAngleIter() was to return a sequence of atoms that form an > angle only when rearranged that should be noted in the documentation. But why > should the method rearrange the sequences it finds and not return them in the > correct order (like H-O-O)? That must be a bug. ------------------------------------------------------------------------------ The Palm PDK Hot Apps Program offers developers who use the Plug-In Development Kit to bring their C/C++ apps to Palm for a share of $1 Million in cash or HP Products. Visit us here for more details: http://p.sf.net/sfu/dev2dev-palm _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
