Improving "disconnected components" by choosing atoms that do not break the molecule.

UCL-CCS / TIES

Topology Superimposition based on joint graph traversal

MIT License

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Improving "disconnected components" by choosing atoms that do not break the molecule. #198

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 4 years ago

Some atom pairs happen to be the junctions. In order to bring the charges into the "net charges", we might want to consider adding one more option. Ie pick atom pairs which do not cascade (create disconnected components).