[Rdkit-discuss] nan in Gasteiger Charges

[Michael R. <rd...@mu...>]

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