From: Egon W. <ego...@gm...> - 2009-10-30 16:08:47
|
Bob, On Fri, Oct 30, 2009 at 4:58 PM, Egon Willighagen <ego...@gm...> wrote: > I have no clue why the ModelSet return 2 for the second bond... the > input is this MDL molfile: I actually have a clue: public int getBondModelIndex(int i) { return bonds[i].atom1.atomIndex; } That should really say: public int getBondModelIndex(int i) { return bonds[i].atom1.modelIndex; } not? Egon -- Post-doc @ Uppsala University Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers |