Re: [Rdkit-discuss] nan in Gasteiger Charges

[Greg L. <gre...@gm...>]

Hi Michael,

Thanks for reporting this. The problem, which is now fixed, was caused by a
failed selection of parameters for S when the hybridization state was
unrecognized. I've switched it to use SP3 as a fallback value.

Best,
-greg


On Mon, Apr 20, 2015 at 8:37 PM, Michael Reutlinger <rd...@mu...> wrote:

> Dear all,
>
> I noticed a problem with compounds containing Sulfur hexafluoride and
> similar groups. Gasteiger charges are contain "-nan" for all atoms.
>
> Here is an example:
> In [23]: s = 'c1ccc(cc1)S(F)(F)(F)(F)F'
>
> In [24]: AllChem.ComputeGasteigerCharges(mol)
>
> In [25]: mol.GetAtomWithIdx(0).GetProp("_GasteigerCharge")
> Out[25]: '-nan'
>
> Best,
> Michael
>
>
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