Dear all, I noticed a discrepancy for the Hall Kier desciptors with molecules containing three/four membered rings (e.g. lactams) depending on the actual atom number ordering of the molecule.
Here are two example molecules: O=C(Nc1nccs1)NC(C1CC1)C Chi3v: 2.9071859893 after reordering atoms using Chem.RenumberAtoms: Chi3v: 2.94464346787 CC1(C)SC2C(N)C(=O)N2C1C(=O)O Chi4n: 2.01009790787 after reordering: Chi4n: 2.0043325592 I attached a notebook with the code for the examples. I know, the differences are small, but it still surprises me that there is a difference at all. I always assumed that the atom order shouldn't make a difference. Best, Michael
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