I have the indices for four atoms: how do I calculate the torsion angle
using rdkit ?
I can see that the method I want is here:
http://www.rdkit.org/C++_Docs/TorsionAngle_8h.html
But is this method on the Python interface?
I would have imagined this method to exist in the python Geom package...
If it is not available, it is not a big deal as the calculation is
straightforward. But if it is really missing in the python interface, it
just looks like a waste to have the method there and not be able to use it.
-
Jean-Paul Ebejer
Early Stage Researcher
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