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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Compare our superimposition against ChemAxon #197

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 4 years ago

https://docs.chemaxon.com/display/docs/Maximum+Common+Substructure+%28MCS%29+search

Furthermore, add more refined datasets into the unit tests. Possibly from other repositories.