[Rdkit-discuss] can't kekulize molecule

Dear all, I have troubles to kekulize molecule using rdkit, below is an example: The example.mol2 file looks like below: @MOLECULE example 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5556 -0.2844 1.1718 C.3 1 LIG1 -0.0109 2 C -6.0291 -0.7271 1.2334 C.3 1 LIG1 0.0493 3 C -6.4413 -0.5958 -1.0493 C.3

Re: [Rdkit-discuss] can't kekulize molecule

Hi Greg, Thanks a lot for your reply! It makes sense to me. I wonder if there is a plan for rdkit to generate the mol2 file directly from the rdkit molecule object? Thanks, Shuai On Wed, Aug 16, 2017 at 5:14 AM, Greg Landrum wrote: > > > On Wed, Aug 16, 2017 at 3:55 AM, Francois BERENGER < > b