Hi Maria,
>From looking at Roger's slides on https://github.com/rdkit/UGM_2
016/blob/master/Presentations/Sayle_RDKitTautomers.pdf. Is he making an
argument that InChi values are insufficient in generating a canonical
string for different tautomers? What if you perform a set of
standardization
Hi James,
There's not currently any way to get the contributions to the overall
energy from a force field.
Here's one approach to approximate what you're trying to do:
from rdkit import Chem
from rdkit.Chem import AllChem
def fragmentAndGetEnergies(mol,sma='[r]-[!r;!#1]'):
pattern =
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