@austinjtripp Indeed, that'll be the standard way of doing it, but it'll scale as O(N^2). There are other ways of comparing N molecules scaling as O(N) https://t.co/Ca8kvr3lKU https://t.co/stLeaiTvMU https://t.co/RRbX9QEEB6 This can compare 10 billion mole
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@m_a_caro @ruben_laplaza @timgould_scienc Yep, that was clear :) I was mostly thinking if one could apply something like this: https://t.co/Ca8kvr3lKU, which allows quantifying similarity for arbitrary number of objects
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@hazeluh @LatinXChem Great! I was wondering if this methodology could be combined with extended similarity indices (https://t.co/Ca8kvr3lKU, https://t.co/DQwvegJYOy)
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@kjelljorner Or, alternatively: why compare molecules two-at-a-time, when you could compare them all at once? https://t.co/Ca8kvqLcwM You could compare both lists in O(N), instead of O(N^2). In our last benchmark, we compared 10 billion molecules in ~ 18