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Implement Krotko's atom-invariants. #53

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JanCBrammer opened this issue Apr 19, 2022 · 0 comments

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JanCBrammer commented Apr 19, 2022 •

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Add the "ring invariant" and "distance invariant" proposed by Dmytro G. Krotko (@Krotko) in https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00453-4.

JanCBrammer mentioned this issue

Using non-unique cycle finding as invariant #52

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