Hi Illimar,
The easiest way to do this is to use the topological distance matrix:
In [2]: m = Chem.MolFromSmiles('CCCC')
In [3]: Chem.GetDistanceMatrix(m)
Out[3]:
array([[0., 1., 2., 3.],
[1., 0., 1., 2.],
[2., 1., 0., 1.],
[3., 2., 1., 0.]])
Best,
-greg
On Mon, Mar 25, 2019 at 9:24 AM Illimar Hugo Rekand <[email protected]>
wrote:
> Title is pretty self-explanatory.
>
>
> atom.GetNeighbors() is a pretty nifty tool for getting indices of the
> nearest atoms that are only a single bond-length away from the queried
> atom. But what if I also need two bond-lengths away? Alternatively, what if
> I *only* want neighbors two bond-lengths away?
>
>
> Illimar
>
> Department of Biomedicine
>
> University of Bergen
>
>
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