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...@mulchi.de> 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
>
>
> ------------------------------------------------------------------------------
> BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT
> Develop your own process in accordance with the BPMN 2 standard
> Learn Process modeling best practices with Bonita BPM through live
> exercises
> http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual-
> event?utm_
> source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
------------------------------------------------------------------------------
BPM Camp - Free Virtual Workshop May 6th at 10am PDT/1PM EDT
Develop your own process in accordance with the BPMN 2 standard
Learn Process modeling best practices with Bonita BPM through live exercises
http://www.bonitasoft.com/be-part-of-it/events/bpm-camp-virtual- event?utm_
source=Sourceforge_BPM_Camp_5_6_15&utm_medium=email&utm_campaign=VA_SF
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
