Hello, I am trying to use the new functionality for manipulation of
dihedral angles in a function similar to OpenBabel's obrotate tool.
But it doesn't work: I get a ValueError exception. Here is an example
that replicates the error:
from rdkit import Chem
from rdkit.Chem import AllChem
from
Dear Michal,
I have the impression that you wanted to select atoms 5,6,7,8, which do
indicate the bond between the two rings, but the RDKit counts atoms
starting from 0, so the tuple
atoms=(5,6,7,8)
should probably read
atoms=(4,5,6,7)
and this actually works; instead, the first tuple
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