Re: [Rdkit-discuss] GETAWAY descriptor returning non-numeric values

2018-11-30 Thread Dmitri Maziuk via Rdkit-discuss 
On Fri, 30 Nov 2018 05:32:13 +0100
Greg Landrum  wrote:

> 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.

NaNs are great because you can tell "invalid result" from 0, or some other 
number that's perfectly valid per se, just out of bounds in your particular 
corner case.

-- 
Dmitri Maziuk 


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Re: [Rdkit-discuss] GETAWAY descriptor returning non-numeric values

2018-11-29 Thread Greg Landrum 
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  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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[Rdkit-discuss] GETAWAY descriptor returning non-numeric values

2018-11-29 Thread Jason Biggs 
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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