Re: [Rdkit-discuss] AllChem.GetConformerRMSD: this is not RMSD between two conformers but an upper bound of it

Thanks for the documentation fix, I had read the same as Francois. Brian Kelley > On Jun 15, 2017, at 8:02 AM, Greg Landrum wrote: > > > >> On Thu, Jun 15, 2017 at 6:30 AM, Francois BERENGER >> wrote: >> >> I am afraid that in

Re: [Rdkit-discuss] AllChem.GetConformerRMSD: this is not RMSD between two conformers but an upper bound of it

The function you want is GetBestRMS, note that you can set the conformer idx for the probe and ref. http://www.rdkit.org/Python_Docs/rdkit.Chem.AllChem-module.html#GetBestRMS Brian Kelley > On Jun 15, 2017, at 5:30 AM, Francois BERENGER > wrote: > >

Re: [Rdkit-discuss] AllChem.GetConformerRMSD: this is not RMSD between two conformers but an upper bound of it

On Thu, Jun 15, 2017 at 6:30 AM, Francois BERENGER < beren...@bioreg.kyushu-u.ac.jp> wrote: > > I am afraid that in AllChem.GetConfomerRMSD: one doesn't get the RMSD > between the two conformers but an upper bound of it. > The documentation to this function is misleading: In [21]: