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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Rings Mutations and Partial Rings - ensure that rings cannot change their dimensions #209

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 4 years ago

ie a 5 atom ring does not mutate into a 6 atom ring through partial mutations, this could lead to a strain