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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Moving away from removing dangling hydrogens when accounting for pair charges #224

Closed bieniekmateusz closed 3 years ago

bieniekmateusz commented 3 years ago

In theory we can simplify the code base by allowing the dangling hydrogens but then removing them when we allow for disconnected CC.