> There are four right?
> [john@hal ~]$ obabel -:'CC(C)(C)C(=O)C12CC3CC(CC(C3)C1)C2' --gen3d -omol |
> obabel -imol -osmi
> CC(C)(C)C(=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
The problem is that these carbons are not, technically chiral - the molecule is
symmetric.
-Geoff---
I think that I sorted out the issue.
The problem was in the phmodel.txt, where the azide transformations were
matching the
group using only two nitrogens instead of three:
[ND1:1]=[ND2:2]=A >> [N-:1]=[N+:2]=A
I suspect that when modifying the bonds, a nitrogen was getting detached from
the
The most recent openbabel-devel rpm package for Fedora 22
openbabel-devel-2.3.2-11 still has in shared_ptr.h
#ifdef USE_BOOST
#include
#define shared_ptr boost::shared_ptr
#else
#include
#if __GNUC__ == 4 //&& __GNUC_MINOR__ < 3 removed at the suggestion of
Konst
antin Tokarev
#inc
