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 <[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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