[Rdkit-discuss] Atom contributions for rdShapeHelpers.ShapeProtrudeDist

[Tim Dudgeon]

I'm using the rdShapeHelpers.ShapeProtrudeDist() method to generate a 
protrude distance score like this:

protrude_dist = rdShapeHelpers.ShapeProtrudeDist(ref_mol, 
query_mol,allowReordering=False)
Is it possible to determine the contributions that each atom of a 
molecule makes to the score?

Thanks
Tim

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