Energy calculation process is insufficient

[sishida21]

When calculating a energy of a molecule, It is desirable to generate the multiple conformations and calculate energies of each conformation. Finally, pick up the minimum energy.

generated conformation = 1

mol = Chem.MolFromSmiles("CC1=C=C(C1)C(CN)C1CC2C=C=C(N)N12")
Chem.AddHs(mol)
AllChem.EmbedMolecule(mol, randomSeed=0)
AllChem.UFFOptimizeMolecule(mol, maxIters=200)
ff = AllChem.UFFGetMoleculeForceField(mol)
ff.Minimize()
energy=ff.CalcEnergy()
print(energy)
# 292.87865326525343

generated conformation = 50

mol = Chem.MolFromSmiles("CC1=C=C(C1)C(CN)C1CC2C=C=C(N)N12")
#mol = Chem.MolFromSmiles("CC1CC(C1)C(CN)C1CC2CC=C(N)N12")
Chem.AddHs(mol)
cids = AllChem.EmbedMultipleConfs(mol, numConfs=50, randomSeed=1234, )
energy = []
for cid in cids:
    uff = AllChem.UFFGetMoleculeForceField(mol, confId=cid)
    uff.Minimize()
    energy.append(uff.CalcEnergy())
print(sorted(energy)[0])
# 289.1678549534872