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

[Greg L. <gre...@gm...>]

On Wed, Aug 16, 2017 at 7:14 PM, David Liu <sdh...@gm...> wrote:
>
>
> 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?
>

There is a pull request active for a python-based mol2 writer:
https://github.com/rdkit/rdkit/pull/415
Maciej made a lot of progress and then things got stuck; likely due to
someone running out of time.

I just quickly looked through the PR and it looks like it's pretty close to
being useable (at least as a first version), but it will require someone to
invest some time in the last tuning and testing.

-greg