def cal_charge(m):
try:
charges = AllChem.CalcEEMcharges(m)
AllChem.ComputeGasteigerCharges(m)
except:
charges = None
if charges is None:
charges = [
float(m.GetAtomWithIdx(i).GetProp("_GasteigerCharge"))
for i in range(m.GetNumAtoms())
]
else:
for i in range(m.GetNumAtoms()):
if charges[i] > 3 or charges[i] < -3:
charges[i] = float(
m.GetAtomWithIdx(i).GetProp("_GasteigerCharge"))
return charges
def CalcEEMCharge(fsdf):
m = Chem.SDMolSupplier(fsdf, removeHs=False)[0]
chgs = AllChem.CalcEEMcharges(m)
# chgs = [x.GetDoubleProp('_GasteigerCharge') for x in m.GetAtoms()]
return chgs
