Hello!
I am trying to calculate the shape Tanimoto distance between two molecules (m1
and m2) but I am finding that I get different values depending on the order in
which I input m1 and m2 into the ShapeTanimotoDist function. Should they not be
the same? Here is my code and I attach the two ligand sdfs:
In [1]: from rdkit import Chem
In [2]: m1 = Chem.MolFromMolFile("5qgn_aligned_lig1.sdf")
In [3]: m2 = Chem.MolFromMolFile("5qgi_aligned_lig.sdf")
In [4]: from rdkit.Chem import rdShapeHelpers
In [5]: rdShapeHelpers.ShapeTanimotoDist(m1, m2)
Out[5]: 0.8132543103448275
In [6]: rdShapeHelpers.ShapeTanimotoDist(m2, m1)
Out[6]: 0.8145196036191297
Thanks,
Susan
5qgn_aligned_lig1.sdf
Description: 5qgn_aligned_lig1.sdf
5qgi_aligned_lig.sdf
Description: 5qgi_aligned_lig.sdf
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