Dear all,
I would like to compute the shape overlap between two molecules. I understand
that there is rdShapeHelpers.ShapeTanimotoDist however I would like to compare
the two molecules in a tversky manner.
For example I have mol1 and mol2 and I want a score which penalises mol1 for
failing to cover mol2 but do not wish to penalise mol1 for having extra volume.
Best wishes,
Susan
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