On 31/10/10 14:18, Greg Landrum wrote:
Hi Paul,
On Sun, Oct 31, 2010 at 12:09 PM, Paul Emsley
paul.ems...@bioch.ox.ac.uk wrote:
I'm running into problems when I try to kekulize carbazole.
The description I start with is that all the bonds are marked as
Bond::AROMATIC and I do
Hi Paul,
On Mon, Nov 1, 2010 at 3:54 PM, Paul Emsley paul.ems...@bioch.ox.ac.uk wrote:
For the record, I would like to describe how I proceeded in the light of
your reply.
My starting point to construct an RWMol is an mmCIF restraints file. As
well as containing description of the bonds
Hi,
I'm running into problems when I try to kekulize carbazole.
The description I start with is that all the bonds are marked as
Bond::AROMATIC and I do setIsAromatic(true) on all the atoms (which are
all non-hydrogens). The explicitValence() for the N is 3.
MolOps::Kekulize() fails in that
Hi Paul,
On Sun, Oct 31, 2010 at 12:09 PM, Paul Emsley
paul.ems...@bioch.ox.ac.uk wrote:
I'm running into problems when I try to kekulize carbazole.
The description I start with is that all the bonds are marked as
Bond::AROMATIC and I do setIsAromatic(true) on all the atoms (which are
all
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