I don’t think you should be getting NaNs, and that’s worth looking into,
but they are technically numeric values : that’s the double value younger
when you divide by zero.
-greg
On Fri, 30 Nov 2018 at 00:40, Jason Biggs <jasondbi...@gmail.com> wrote:
> I don't know enough about the GETAWAY descriptor to know if this is to be
> expected.
>
> >>>m = Chem.MolFromSmiles('CC=O')
> >>>m2=Chem.AddHs(m)
> >>>AllChem.EmbedMolecule(m2,randomSeed = 1234)
> >>>(Chem.rdMolDescriptors.CalcGETAWAY(m2))[85:90]
>
> [0.207, 0.008, 0.027, nan, 0.0]
>
>
> Is this a bug? If not, is it reasonable to set these to 0.0?
>
> Thanks
> Jason
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