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[WIP] Add SymmetryRMSDFeaturizer#808
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mpharrigan wants to merge 9 commits into
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I also want to start splitting up |
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Maybe we should iron out #798 before we split up |
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This just splits out the rmsd ones. We can do it bit by bit |
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Realized I'm going to have to do this in libdistance so it works with clustering |
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For homo-multi-mers, there's rotational or permutational symmetry. This featurizer takes the minimum distance from a defined set of atom index permutations.