Dear readers,
just wasted an amazing amount of time and reporting this in case someone else
happens to run into this problem.
if you simply do:
from rdkit import Chem
m = Chem.MolFromSmiles('c1ccccc1')
m.Compute2DCoords()
you will get an error
Mol object has no attribute Compute2DCoords.
Since I have previously done this many times and it worked, it was very
confusing.
It seems that to have this attribute available one needs to also do
from rdkit import AllChem
and then it works. This also applies to ComputeGasteigerCharges and maybe even
more methods.
So if you have this problem, you will now hopefully find this information via
search and be able to solve it much faster than I was.
best regards,
Thomas
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