Hi Markus,
On Wed, Jun 9, 2010 at 8:28 AM, markus kossner <[email protected]> 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
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