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 =
Dear All,
I'm generating analogs from a parent compound. An unfortunate side effect
is the generation of various highly strained rings among other compounds.
I'm developing filters to deal with any unwanted generated compounds, but
I'm having difficulty with strained ring systems.
Attached are
2 matches
Mail list logo
