Hi Jordan,
On Thu, Oct 5, 2017 at 6:48 AM, Jordan McCone <urlolj0...@gmail.com> wrote:
>
> I have a .smi file which has a number of smiles strings in it. I would
> like to generate a single 3D conformer using ETKDG for every smiles string
> in the list,
>
If you google around, you will find a number of emails, posts, scripts, and
even RDKit "getting started" and cookbook entries for generating
conformations. Reading in a .smi file is covered in the Getting Started
guide, as well as other places.
> and then get the output as a single .mol2 file.
>
The RDKit does not create .mol2 files, so I'm afraid you're out of luck
there. Any chance that you can provide another format?
-greg
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