Dear all,
I tried to transform an InChI into a Mol and back to InChi.
The following code:
inchi1 =
"InChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h6-7,10,12,17,19H,5,8-9,11H2,1-4H3/b13-6-,14-7+/t17-,19-/m1/s1"
m = Chem.MolFromInchi(inchi1)
m = Chem.AddHs(m)
AllChem.EmbedMolecule(m)
inchi2 = Chem.MolToInchi(m)
print(inchi1)
print(inchi2)
print("EQUAL" if inchi1 == inchi2 else "DIFFERENT")
returns DIFFERENT.
Removing the EmbedMolecule step returns EQUAL.
How could I change that?
All the best,
Jean-Marc
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