Re: [Rdkit-discuss] Conformer generation

[Sereina <ser...@gm...>]

Hi Paul,

Regarding your second question:

> On 25 Oct 2017, at 18:36, Paul Hawkins <pha...@ey...> wrote:
> 
> Also, once I generate the conformers what is best way to cluster them by RMSD so that each conformer has a minimum RMSD to all the others in the set?

I think the function AllChem.GetConformerRMSMatrix() might do (parts of) what you want.

Best,
Sereina