Re: [Rdkit-discuss] van der Waals Radii

[markus k. <m.k...@tu...>]

Greg, as always: Thank you very much for your help!

Greg Landrum wrote:
> Hi Markus,
>
> On Wed, Jun 9, 2010 at 8:28 AM, markus kossner <m.k...@tu...> wrote:
>   
>> Hi Greg,
>> I just searched for a possibility to query an Atom for its van der Waals
>> Radius, but did not find a 'pythonic way' like an Atom-Property or the
>> like in the docu.
>> Do you have a hint on the best way to get this information using the RDKit?
>>     
>
> yes, you need to ask the periodic table:
>   
>>>> m = Chem.MolFromSmiles('c1ncccc1')
>>>> for a in m.GetAtoms(): print Chem.GetPeriodicTable().GetRvdw(a.GetAtomicNum())
>>>>         
>
>
> Best Regards,
> -greg
>