On May 4, 2012, at 10:45 PM, Craig James wrote:
> But it seems to be the atom iterator, not the ring iterator, that's causing
> the problem.
Huh. Here's comparable code in forcefieldmmff94.cpp:
for(rj = (*ri)->_path.begin();rj != (*ri)->_path.end();rj++) { // for
each ring atom
index = *rj;
ringatom = _mol.GetAtom(index);
Granted, like Igor's comment the code gets the rings like so:
vector<OBRing*> vr;
vr = _mol.GetSSSR();
Have you checked the path size?
I'm stumped, but I'm happy to help,
-Geoff
---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geo...@pitt.edu
web: http://hutchison.chem.pitt.edu/
------------------------------------------------------------------------------
Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
_______________________________________________
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
