Dear All,
One question why this is not working ?
def mol3D(mol):
tot = AllChem.EmbedMolecule(mol)
try:
X = AllChem.Get3DDistanceMatrix(mol)
except:
print('err')
print(tot)
n = mol.GetNumAtoms()
X = np.zeros(n,n)
return X
mol = Chem.MolFromSmiles('CC[C@H](C)O')
X = mol3D(mol)
Result:
err
-1
---------------------------------------------------------------------------
ValueError Traceback (most recent call last)
<ipython-input-17-f18aabd854d2> in mol3D(mol)
3 try:
----> 4 X = AllChem.Get3DDistanceMatrix(mol)
5 except:
ValueError: Bad Conformer Id
During handling of the above exception, another exception occurred:
Thanks in advance,
Guillaume
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