Answering this may require a long explanation, or it could be really
quick let's see where we end up. :-)
If you replace "a.GetTotalNumHs()" with
"a.GetTotalNumHs(includeNeighbors=True)", do the results then make sense to
you?
-greg
On Tue, Jun 21, 2016 at 4:50 PM, David Cosgrove
Hi All,
I'm a bit confused about counting hydrogen atoms. It's a perennial problem
with cheminformatics toolkits in my experience, but this seems particularly
perverse. If I run the code:
from rdkit import Chem
from rdkit.Chem import AllChem
mol = Chem.MolFromSmiles( 'CCO' )
mol = Chem.AddHs(
2 matches
Mail list logo
