Hi Ling,
That looks like a bug. I will try to track it down and fix it.
best,
-greg
On Mon, Sep 30, 2013 at 6:01 AM, S.L. Chan <[email protected]> wrote:
> Good evening,
>
> I am trying to superimpose a pair of conformers of the same molecule
> (files attached) using GetBestRMS. It does not seem to work if I keep
> the hydrogens.
>
> m0 = Chem.MolFromMolFile('tgt.mol',removeHs=False)
> m1 = Chem.MolFromMolFile('qry.mol',removeHs=False)
> print AllChem.GetBestRMS(m0,m1)
> f = open('WithH.mol','w')
> f.write(Chem.MolToMolBlock(m1))
> f.close()
>
> However, if I don't use the "removeHs=False" option, it works fine.
> Any idea?
>
> Ling
>
>
>
>
>
>
>
>
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